4-Methyl-2-methylidenepentanoic acid

CAT: 0926-ABA04410-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ABA04410-01Size:50 mg

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CAS Number

25044-10-4

MDL Number

MFCD00797959

Smiles

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

Molecular Formula

C7H12O2

Molecular Weight

128.17 g/mol

Controlled

Chemical Information

4-Methyl-2-methylene valeric acid

CAS Number	25044-10-4
PubChem CID	168659
IUPAC Name	4-methyl-2-methylidenepentanoic acid
Molecular Formula	C7H12O2
Molecular Weight	128.17
XLogP	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

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

InChI

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

InChIKey

XQIHFGYUMFFCFG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 25044-10-4

CID: 168659

Formula: C7H12O2

MW: 128.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.17
XLogP3	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	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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