4-formyl-5-methylhexanoic acid

C8H14O3 — CID 141229887

IUPAC4-formyl-5-methylhexanoic acid
SMILESCC(C)C(C=O)CCC(=O)O
InChIInChI=1S/C8H14O3/c1-6(2)7(5-9)3-4-8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyFDYFQSYOBINLJG-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.32
Rot. Bonds5

About 4-formyl-5-methylhexanoic acid

4-formyl-5-methylhexanoic acid (PubChem CID 141229887) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-formyl-5-methylhexanoic acid.

Molecular Properties

Compound Name4-formyl-5-methylhexanoic acid
PubChem CID141229887
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-formyl-5-methylhexanoic acid
SMILESCC(C)C(C=O)CCC(=O)O
InChIInChI=1S/C8H14O3/c1-6(2)7(5-9)3-4-8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyFDYFQSYOBINLJG-UHFFFAOYSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-formyl-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal
CID 10997984
5-hydroxy-2-propan-2-ylhexanal
CID 59012674
(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal
CID 101253744
8-amino-7-formylnonanoic acid
CID 174351588
4-acetyl-5-methyl-6-oxohexanoic acid
CID 175177394
(4R)-4-methylsulfanylpentanoic acid
CID 94375114
4-fluoro-5-methylhexanoic acid
CID 83855194
formic acid;3-methylhexanedioic acid
CID 91009352
magnesium;hydride;4-methylpentanoic acid
CID 174689724
4-amino-5-oxopentanoic acid;dihydrochloride
CID 23172563
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
(4S)-4-amino-5-oxopentanoic acid;methane
CID 162048399

Frequently Asked Questions

What is the IUPAC name of 4-formyl-5-methylhexanoic acid?
The IUPAC name of 4-formyl-5-methylhexanoic acid (CID 141229887) is 4-formyl-5-methylhexanoic acid.
What is the SMILES notation for 4-formyl-5-methylhexanoic acid?
The canonical SMILES for 4-formyl-5-methylhexanoic acid is CC(C)C(C=O)CCC(=O)O.
What is the InChIKey of 4-formyl-5-methylhexanoic acid?
The InChIKey is FDYFQSYOBINLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)7(5-9)3-4-8(10)11/h5-7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-formyl-5-methylhexanoic acid?
4-formyl-5-methylhexanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-5-methylhexanoic acid is sourced from PubChem (CID 141229887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).