3-methyl-5-oxohexanal

C7H12O2 — CID 14958715

IUPAC3-methyl-5-oxohexanal
SMILESCC(=O)CC(C)CC=O
InChIInChI=1S/C7H12O2/c1-6(3-4-8)5-7(2)9/h4,6H,3,5H2,1-2H3
InChIKeyYSJGFZKUCZEJSW-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.19
Rot. Bonds4

About 3-methyl-5-oxohexanal

3-methyl-5-oxohexanal (PubChem CID 14958715) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-methyl-5-oxohexanal.

Molecular Properties

Compound Name3-methyl-5-oxohexanal
PubChem CID14958715
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-methyl-5-oxohexanal
SMILESCC(=O)CC(C)CC=O
InChIInChI=1S/C7H12O2/c1-6(3-4-8)5-7(2)9/h4,6H,3,5H2,1-2H3
InChIKeyYSJGFZKUCZEJSW-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxohexanal?
The IUPAC name of 3-methyl-5-oxohexanal (CID 14958715) is 3-methyl-5-oxohexanal.
What is the SMILES notation for 3-methyl-5-oxohexanal?
The canonical SMILES for 3-methyl-5-oxohexanal is CC(=O)CC(C)CC=O.
What is the InChIKey of 3-methyl-5-oxohexanal?
The InChIKey is YSJGFZKUCZEJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-6(3-4-8)5-7(2)9/h4,6H,3,5H2,1-2H3.
What are the key properties of 3-methyl-5-oxohexanal?
3-methyl-5-oxohexanal has a molecular weight of 128.17 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxohexanal is sourced from PubChem (CID 14958715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).