2-methylhexanoic acid

C7H14O2 — CID 20653

IUPAC2-methylhexanoic acid
SMILESCCCCC(C)C(=O)O
InChIInChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyCVKMFSAVYPAZTQ-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.90
Rot. Bonds4

About 2-methylhexanoic acid

2-methylhexanoic acid (PubChem CID 20653) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 2-methylhexanoic acid.

Molecular Properties

Compound Name2-methylhexanoic acid
PubChem CID20653
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name2-methylhexanoic acid
SMILESCCCCC(C)C(=O)O
InChIInChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyCVKMFSAVYPAZTQ-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Hexanoic Acid
CID 8892
2-Ethylhexanoic Acid
CID 8697
Isocaproic acid
CID 12587
2-Methylvaleric acid
CID 7341
3-Methylpentanoic acid
CID 7755
Isooctanoic acid
CID 90716
2-Methylheptanoic acid
CID 14475
(+-)-4-Methylhexanoic acid
CID 15271
5-Methylhexanoic acid
CID 12344
3-Methylhexanoic acid
CID 95315
3,5,5-Trimethylhexanoic acid
CID 90960
(+-)-3-Methyladipic acid
CID 12292

Frequently Asked Questions

What is the IUPAC name of 2-methylhexanoic acid?
The IUPAC name of 2-methylhexanoic acid (CID 20653) is 2-methylhexanoic acid.
What is the SMILES notation for 2-methylhexanoic acid?
The canonical SMILES for 2-methylhexanoic acid is CCCCC(C)C(=O)O.
What is the InChIKey of 2-methylhexanoic acid?
The InChIKey is CVKMFSAVYPAZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-methylhexanoic acid?
2-methylhexanoic acid has a molecular weight of 130.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexanoic acid is sourced from PubChem (CID 20653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).