4-methyl-2,5-dioxohexanal

C7H10O3 — CID 23590125

IUPAC4-methyl-2,5-dioxohexanal
SMILESCC(=O)C(C)CC(=O)C=O
InChIInChI=1S/C7H10O3/c1-5(6(2)9)3-7(10)4-8/h4-5H,3H2,1-2H3
InChIKeyOQVWZUJTEJWTRL-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.37
Rot. Bonds4

About 4-methyl-2,5-dioxohexanal

4-methyl-2,5-dioxohexanal (PubChem CID 23590125) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4-methyl-2,5-dioxohexanal.

Molecular Properties

Compound Name4-methyl-2,5-dioxohexanal
PubChem CID23590125
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4-methyl-2,5-dioxohexanal
SMILESCC(=O)C(C)CC(=O)C=O
InChIInChI=1S/C7H10O3/c1-5(6(2)9)3-7(10)4-8/h4-5H,3H2,1-2H3
InChIKeyOQVWZUJTEJWTRL-UHFFFAOYSA-N
XLogP0.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
6-chloro-3,5-dimethylhex-5-en-2-one
CID 106439161
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
3,6,6-trimethylheptane-2,5-dione
CID 58992313
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid
CID 158781434
(6S)-6-(methylamino)-2,7-dioxooctanal
CID 135189786
5-hydroxy-2-oxohexanal
CID 54288089
(3S,5R)-3,5-dimethylhept-6-en-2-one
CID 131859012
3,5,7,9-tetramethylundecane-2,6,10-trione
CID 150395094
2,5-dioxohexanal
CID 118437747

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,5-dioxohexanal?
The IUPAC name of 4-methyl-2,5-dioxohexanal (CID 23590125) is 4-methyl-2,5-dioxohexanal.
What is the SMILES notation for 4-methyl-2,5-dioxohexanal?
The canonical SMILES for 4-methyl-2,5-dioxohexanal is CC(=O)C(C)CC(=O)C=O.
What is the InChIKey of 4-methyl-2,5-dioxohexanal?
The InChIKey is OQVWZUJTEJWTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(6(2)9)3-7(10)4-8/h4-5H,3H2,1-2H3.
What are the key properties of 4-methyl-2,5-dioxohexanal?
4-methyl-2,5-dioxohexanal has a molecular weight of 142.15 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,5-dioxohexanal is sourced from PubChem (CID 23590125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).