4-methyl-3-oxopentanal

C6H10O2 — CID 14786268

IUPAC4-methyl-3-oxopentanal
SMILESCC(C)C(=O)CC=O
InChIInChI=1S/C6H10O2/c1-5(2)6(8)3-4-7/h4-5H,3H2,1-2H3
InChIKeyZJCLDUPTGISKMK-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.80
Rot. Bonds3

About 4-methyl-3-oxopentanal

4-methyl-3-oxopentanal (PubChem CID 14786268) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 4-methyl-3-oxopentanal.

Molecular Properties

Compound Name4-methyl-3-oxopentanal
PubChem CID14786268
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name4-methyl-3-oxopentanal
SMILESCC(C)C(=O)CC=O
InChIInChI=1S/C6H10O2/c1-5(2)6(8)3-4-7/h4-5H,3H2,1-2H3
InChIKeyZJCLDUPTGISKMK-UHFFFAOYSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Methylpentaldehyde
CID 31245
Isocaproaldehyde
CID 129
2,4-Dimethylpentanal
CID 34072
4,4-Dimethyl-3-oxopentanal
CID 90108
(2S)-2-methylpentanal
CID 6999050
2-Methylpentanedial
CID 101171
Pentanal, 3-oxo-
CID 12179
Isobutylglyoxal
CID 167604
Pentanal, 3-methyl-2-oxo-
CID 184830
Pentanal, 2-methyl-, (R)-
CID 6994104
Formaldehydeglutaraldehyde
CID 18008592
2,2-Dimethyl-3-oxopentanal
CID 11040720

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxopentanal?
The IUPAC name of 4-methyl-3-oxopentanal (CID 14786268) is 4-methyl-3-oxopentanal.
What is the SMILES notation for 4-methyl-3-oxopentanal?
The canonical SMILES for 4-methyl-3-oxopentanal is CC(C)C(=O)CC=O.
What is the InChIKey of 4-methyl-3-oxopentanal?
The InChIKey is ZJCLDUPTGISKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-5(2)6(8)3-4-7/h4-5H,3H2,1-2H3.
What are the key properties of 4-methyl-3-oxopentanal?
4-methyl-3-oxopentanal has a molecular weight of 114.14 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxopentanal is sourced from PubChem (CID 14786268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).