4-methylpentanoic acid

C6H12O2 — CID 12587

IUPAC4-methylpentanoic acid
SMILESCC(C)CCC(=O)O
InChIInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.51
Rot. Bonds3

About 4-methylpentanoic acid

4-methylpentanoic acid (PubChem CID 12587) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 4-methylpentanoic acid.

Molecular Properties

Compound Name4-methylpentanoic acid
PubChem CID12587
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name4-methylpentanoic acid
SMILESCC(C)CCC(=O)O
InChIInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentanoic acid?
The IUPAC name of 4-methylpentanoic acid (CID 12587) is 4-methylpentanoic acid.
What is the SMILES notation for 4-methylpentanoic acid?
The canonical SMILES for 4-methylpentanoic acid is CC(C)CCC(=O)O.
What is the InChIKey of 4-methylpentanoic acid?
The InChIKey is FGKJLKRYENPLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 4-methylpentanoic acid?
4-methylpentanoic acid has a molecular weight of 116.16 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentanoic acid is sourced from PubChem (CID 12587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).