5,5-Dimethylhex-2-ynoic acid

CAT: 0926-YDA55836-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-YDA55836-01Size:50 mg

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CAS Number

98558-36-2

MDL Number

MFCD19229391

Smiles

CC (C) (C) CC#CC (=O) O

Molecular Formula

C8H12O2

Molecular Weight

140.18 g/mol

Controlled

Chemical Information

5,5-Dimethylhex-2-ynoic acid

CAS Number	98558-36-2
PubChem CID	23423179
IUPAC Name	5,5-dimethylhex-2-ynoic acid
Molecular Formula	C8H12O2
Molecular Weight	140.18
XLogP	2.4
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	184

SMILES

CC(C)(C)CC#CC(=O)O

InChI

InChI=1S/C8H12O2/c1-8(2,3)6-4-5-7(9)10/h6H2,1-3H3,(H,9,10)

InChIKey

JNUHCWCASOFEJM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 98558-36-2

CID: 23423179

Formula: C8H12O2

MW: 140.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	140.18
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	140.083729621
Monoisotopic Mass	140.083729621
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	184
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
ICA20368-01	2,2-dimethylhex-5-enoic acid
JZB78802-01	2-Hydroxyhex-5-ynoic acid
DAA35093-01	5-Phenylpent-2-ynoic acid
FKA38183-01	Hept-5-ynoic acid
CDA29088-01	3,3-Dimethylhex-5-enoic acid
SDA89816-01	3-Phenylhex-5-ynoic acid
QWA80387-01	6-Phenylhex-5-ynoic acid
DCA72335-01	2,2-Dimethylhex-5-yn-3-ol
PMC79356-01	3- (5-Fluoropyridin-2-yl) prop-2-ynoic acid
SKB87517-01	2,2-Dimethylhex-5-yn-1-ol

Catalog	Name
TRC-A313491-2.5G	2-Acetamidohex-5-ynoic Acid
OR92569	5-Hydroxypent-2-ynoic acid
OR30593-01	Hex-5-ynoic acid
OR1022150	Hept-5-ynoic acid
GTR19271922-01	Tetradec-5-ynoic acid
JH598717	(S) -2-Aminohex-5-ynoic acid
HY-172218	Lenalidomide-hex-5-ynoic acid
HY-163011	Dicamba-hex-5-ynoic acid
OR97747	Hex-5-ynoic acid amide
MBS9022916-01	(S)-2-Aminohex-5-ynoic acid hydrochloride