4-methylhexanoic acid

C7H14O2 — CID 15271

IUPAC4-methylhexanoic acid
SMILESCCC(C)CCC(=O)O
InChIInChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyDIVCBWJKVSFZKJ-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.90
Rot. Bonds4

About 4-methylhexanoic acid

4-methylhexanoic acid (PubChem CID 15271) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 4-methylhexanoic acid.

Molecular Properties

Compound Name4-methylhexanoic acid
PubChem CID15271
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name4-methylhexanoic acid
SMILESCCC(C)CCC(=O)O
InChIInChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyDIVCBWJKVSFZKJ-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
Valproic Acid
CID 3121
2-Ethylhexanoic Acid
CID 8697
Isocaproic acid
CID 12587
2-Methylvaleric acid
CID 7341
Cyclohexanecarboxylic acid
CID 7413
3-Methylpentanoic acid
CID 7755
2-Methylhexanoic Acid
CID 20653
4-Ethyloctanoic acid
CID 61840
5-Methylhexanoic acid
CID 12344
4-Methyloctanoic acid
CID 62089
3-Methylhexanoic acid
CID 95315

Frequently Asked Questions

What is the IUPAC name of 4-methylhexanoic acid?
The IUPAC name of 4-methylhexanoic acid (CID 15271) is 4-methylhexanoic acid.
What is the SMILES notation for 4-methylhexanoic acid?
The canonical SMILES for 4-methylhexanoic acid is CCC(C)CCC(=O)O.
What is the InChIKey of 4-methylhexanoic acid?
The InChIKey is DIVCBWJKVSFZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 4-methylhexanoic acid?
4-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 4-methylhexanoic acid is sourced from PubChem (CID 15271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).