3-Methylhex-2-enoic acid

CAT: 0127-OR70168-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR70168-01Size:100 mg

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CAS Number

35205-70-0

MDL Number

MFCD02258698

Purity

98%

Smiles

CCC\C(=C\C(=O)O)\C

Chemical Information

3-Methylhex-2-enoic acid

CAS Number	35205-70-0
PubChem CID	193087
IUPAC Name	3-methylhex-2-enoic acid
Molecular Formula	C7H12O2
Molecular Weight	128.17
XLogP	2.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	125

SMILES

CCCC(=CC(=O)O)C

InChI

InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)

InChIKey

NTWSIWWJPQHFTO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 35205-70-0

CID: 193087

Formula: C7H12O2

MW: 128.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.17
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	128.083729621
Monoisotopic Mass	128.083729621
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	125
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1066579-01	4-Methylhex-3-enoic acid
OR1068410-01	(E) -5-Methylhex-3-enoic acid
OR1071428-01	5-Methylhex-4-enoic acid
OR16969	5-Methylhex-5-enoic acid
PC106107	(2E) -3- (4-Fluorophenyl) -5-methylhex-2-enoic acid
OR1055929-01	(R) -2-Amino-5-methylhex-5-enoic acid
OR452021-01	(R) -2-Amino-5-methylhex-4-enoic acid
OR452020-01	(S) -2-Amino-5-methylhex-4-enoic acid
BUP19089	3-Methylbut-2-enoic acid
OR74640-01	2-Methylbut-3-enoic acid

Catalog	Name
TRC-E521585-100MG	2-Methylhex-2-enoic Acid
TRC-M336640-25MG	4-Methylhex-3-enoic Acid
TRC-A192131-500MG	2-Amino-5-methylhex-4-enoic Acid (>80%)
MBS9022729-01	Fmoc-(S)-2-amino-5-methylhex-4-enoic acid
TRC-B809765-25MG	(2E)-5-(tert-Butyloxycarbonylamino)-5-methylhex-2-enoic Acid
CSB-DT2237	Fmoc- (S) -2-amino-5- methylhex-4-enoic acid
MBS9022509-01	Boc-(S)-2-amino-5-methylhex-4-enoic acid
421592-01	(2E) -5- (tert-Butyloxycarbonylamino) -5-methylhex-2-enoic Acid
CSB-DT2017	Boc- (S) -2-amino-5- methylhex-4-enoic acid
422285-01	3- (((tert-Butoxycarbonyl) amino) methyl) -5-methylhex-5-enoic Acid Ethyl Ester