Trans-4- (2-Propynyl) cyclohexanecarboxylic Acid Methyl Ester

CAT: 0024-sc-476530Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-476530Size:5 mg

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CAS Number

250682-81-6

Chemical Information

Methyl 4-prop-2-ynylcyclohexanecarboxylate

CAS Number	250682-81-6
PubChem CID	10749876
IUPAC Name	methyl 4-prop-2-ynylcyclohexane-1-carboxylate
Molecular Formula	C11H16O2
Molecular Weight	180.24
XLogP	2.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	215

SMILES

COC(=O)C1CCC(CC1)CC#C

InChI

InChI=1S/C11H16O2/c1-3-4-9-5-7-10(8-6-9)11(12)13-2/h1,9-10H,4-8H2,2H3

InChIKey

VFOQETNBTUILTQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 250682-81-6

CID: 10749876

Formula: C11H16O2

MW: 180.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.24
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	180.115029749
Monoisotopic Mass	180.115029749
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	215
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-229520	Trans-4-Methyl-1-cyclohexanecarboxylic acid
sc-296565	Trans-2- (4-Methyl-benzoyl) -cyclohexanecarboxylic acid
sc-296565A	Trans-2- (4-Methyl-benzoyl) -cyclohexanecarboxylic acid
sc-267714A	4-Oxo-cyclohexanecarboxylic acid methyl ester
sc-267714	4-Oxo-cyclohexanecarboxylic acid methyl ester
sc-296569	Trans-2-Amino-cyclohexanecarboxylic acid ethyl ester hydrochloride
sc-303143	1-Amino-cyclohexanecarboxylic acid methyl ester
sc-296569A	Trans-2-Amino-cyclohexanecarboxylic acid ethyl ester hydrochloride
sc-484994	Trans-4- (Hydroxymethyl) cyclohexanecarboxylic Acid
sc-272646	Trans-4-Amino-cyclohexanecarboxylic acid

Catalog	Name
MBS6025562-01	Cyclohexanecarboxylic Acid Methyl Ester
163234	Cyclohexanecarboxylic Acid Methyl Ester-d11
OR1077025	Cyclohexanecarboxylic acid, 4-methyl-, methyl ester
JH917979	4- (Acetylamino-methyl) -cyclohexanecarboxylic acid methyl ester
OR951132-01	4-Oxo-cyclohexanecarboxylic acid methyl ester
PC520700-01	4- (Trifluoromethyl) cyclohexanecarboxylic acid methyl ester
HY-W298180-01	4-Amino-cyclohexanecarboxylic acid methyl ester hydrochloride
JH59898	Cis-4-Hydroxymethyl-cyclohexanecarboxylic acid methyl ester
GTR19254414-01	Cyclohexanecarboxylic acid ethyl ester
OR921446	Cyclohexanecarboxylic acid isopropyl ester