(E) -4,4-Dimethyl-2-pentenoic acid

CAT: 0926-RAA66645-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-RAA66645-01Size:250 mg

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CAS Number

16666-45-8

MDL Number

MFCD00956093

Smiles

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

Molecular Formula

C7H12O2

Molecular Weight

128.17 g/mol

Controlled

Chemical Information

(2E)-4,4-Dimethyl-2-pentenoic acid

4,4-dimethyl-2E-pentenoic acid is a methyl-branched fatty acid.

CAS Number	16666-45-8
PubChem CID	5282660
IUPAC Name	(E)-4,4-dimethylpent-2-enoic acid
Molecular Formula	C7H12O2
Molecular Weight	128.17
XLogP	1.9
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	9
Formal Charge	0
Complexity	128

SMILES

CC(C)(C)/C=C/C(=O)O

InChI

InChI=1S/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+

InChIKey

RPVPMVHPERYZNF-SNAWJCMRSA-N

Chemical Structure

2D Structure

CAS: 16666-45-8

CID: 5282660

Formula: C7H12O2

MW: 128.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.17
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	128.083729621
Monoisotopic Mass	128.083729621
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	128
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RAA38693	2,2-Dimethyl-4-pentenoic Acid
FP63379-01	4-Pentenoic acid
FP27231-01	(+/-) -2-Propyl-4-pentenoic acid
FM35594	4-Methyl-2-pentenoic acid
IBA78647-01	2-Propyl- (E) -2-pentenoic Acid
KCC07962-01	4,4-Dimethyl-2- (methylamino) pentanoic acid
FP34762	2-Pentenoic acid
AAA81857	4-Pentenoic acid methyl ester
RAA95770	2-Methyl-2-pentenoic acid
PMB39907-01	2,2-Dimethyl-4,4,4-trifluorobutanoic acid

Catalog	Name
sc-266089	2,4-Dimethyl-2-pentenoic acid
OR937287-01	2,2-Dimethyl-4-pentenoic acid
sc-326917	(E) -4,4-Dimethyl-2-pentenoic acid
TRC-D465960-100MG	(2S)-2,4-Dimethyl-4-pentenoic Acid
268161-01	4-Chloro-2,2-dimethyl-4-pentenoic acid ethyl ester
C4979-80	4-Chloro-2,2-dimethyl-4-pentenoic Acid, Ethyl Ester
433332-01	4-Pentenoic Acid
HY-W012922-01	2-Methyl-4-pentenoic Acid
HY-124087-01	(±) -2-Propyl-4-pentenoic acid
283311-01	4-Methyl-2-pentenoic acid