2,2-dimethylhex-5-enoic acid

CAT: 0926-ICA20368-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ICA20368-01Size:50 mg

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CAS Number

58203-68-2

MDL Number

MFCD02258574

Smiles

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

Molecular Formula

C8H14O2

Molecular Weight

142.2 g/mol

Controlled

Chemical Information

2,2-Dimethyl-5-hexenoic acid

CAS Number	58203-68-2
PubChem CID	10582886
IUPAC Name	2,2-dimethylhex-5-enoic acid
Molecular Formula	C8H14O2
Molecular Weight	142.20
XLogP	2.1
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	10
Formal Charge	0
Complexity	136

SMILES

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

InChI

InChI=1S/C8H14O2/c1-4-5-6-8(2,3)7(9)10/h4H,1,5-6H2,2-3H3,(H,9,10)

InChIKey

LUOVXOGESOTATJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58203-68-2

CID: 10582886

Formula: C8H14O2

MW: 142.20

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	142.20
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	142.099379685
Monoisotopic Mass	142.099379685
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136
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