4-methylpentanal

C6H12O — CID 129

IUPAC4-methylpentanal
SMILESCC(C)CCC=O
InChIInChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
InChIKeyJGEGJYXHCFUMJF-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.62
Rot. Bonds3

About 4-methylpentanal

4-methylpentanal (PubChem CID 129) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is 4-methylpentanal.

Molecular Properties

Compound Name4-methylpentanal
PubChem CID129
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name4-methylpentanal
SMILESCC(C)CCC=O
InChIInChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
InChIKeyJGEGJYXHCFUMJF-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methylpentanal 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

3-Methylbutanal
CID 11552
2-Methylbutanal
CID 7284
2-Ethylbutyraldehyde
CID 7359
2-Methylpentaldehyde
CID 31245
3-Methylhexanal
CID 140511
2-Methylhexanal
CID 102515
2,3-Dimethylpentanal
CID 61917
3-Methylvaleraldehyde
CID 27523
(S)-2-Methylbutanal
CID 6971249
5-Methylhexan-1-al
CID 15827
3-Methylpentanedial
CID 80473
Cyclobutanecarbaldehyde
CID 12431621

Frequently Asked Questions

What is the IUPAC name of 4-methylpentanal?
The IUPAC name of 4-methylpentanal (CID 129) is 4-methylpentanal.
What is the SMILES notation for 4-methylpentanal?
The canonical SMILES for 4-methylpentanal is CC(C)CCC=O.
What is the InChIKey of 4-methylpentanal?
The InChIKey is JGEGJYXHCFUMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-methylpentanal?
4-methylpentanal has a molecular weight of 100.16 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentanal is sourced from PubChem (CID 129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).