6-methyl-2-oxohept-6-enal

C8H12O2 — CID 20541567

IUPAC6-methyl-2-oxohept-6-enal
SMILESC=C(C)CCCC(=O)C=O
InChIInChI=1S/C8H12O2/c1-7(2)4-3-5-8(10)6-9/h6H,1,3-5H2,2H3
InChIKeyJNCOJBHGMXCTFL-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.50
Rot. Bonds5

About 6-methyl-2-oxohept-6-enal

6-methyl-2-oxohept-6-enal (PubChem CID 20541567) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 6-methyl-2-oxohept-6-enal.

Molecular Properties

Compound Name6-methyl-2-oxohept-6-enal
PubChem CID20541567
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name6-methyl-2-oxohept-6-enal
SMILESC=C(C)CCCC(=O)C=O
InChIInChI=1S/C8H12O2/c1-7(2)4-3-5-8(10)6-9/h6H,1,3-5H2,2H3
InChIKeyJNCOJBHGMXCTFL-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methyl-2-oxohept-6-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxohept-6-enal?
The IUPAC name of 6-methyl-2-oxohept-6-enal (CID 20541567) is 6-methyl-2-oxohept-6-enal.
What is the SMILES notation for 6-methyl-2-oxohept-6-enal?
The canonical SMILES for 6-methyl-2-oxohept-6-enal is C=C(C)CCCC(=O)C=O.
What is the InChIKey of 6-methyl-2-oxohept-6-enal?
The InChIKey is JNCOJBHGMXCTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)4-3-5-8(10)6-9/h6H,1,3-5H2,2H3.
What are the key properties of 6-methyl-2-oxohept-6-enal?
6-methyl-2-oxohept-6-enal has a molecular weight of 140.18 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxohept-6-enal is sourced from PubChem (CID 20541567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).