2-oxooct-7-enal

C8H12O2 — CID 88805589

IUPAC2-oxooct-7-enal
SMILESC=CCCCCC(=O)C=O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-6-8(10)7-9/h2,7H,1,3-6H2
InChIKeyBLRQTJREUNHRBK-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.50
Rot. Bonds6

About 2-oxooct-7-enal

2-oxooct-7-enal (PubChem CID 88805589) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-oxooct-7-enal.

Molecular Properties

Compound Name2-oxooct-7-enal
PubChem CID88805589
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-oxooct-7-enal
SMILESC=CCCCCC(=O)C=O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-6-8(10)7-9/h2,7H,1,3-6H2
InChIKeyBLRQTJREUNHRBK-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-oxooct-7-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 2-oxooct-7-enal?
The IUPAC name of 2-oxooct-7-enal (CID 88805589) is 2-oxooct-7-enal.
What is the SMILES notation for 2-oxooct-7-enal?
The canonical SMILES for 2-oxooct-7-enal is C=CCCCCC(=O)C=O.
What is the InChIKey of 2-oxooct-7-enal?
The InChIKey is BLRQTJREUNHRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-3-4-5-6-8(10)7-9/h2,7H,1,3-6H2.
What are the key properties of 2-oxooct-7-enal?
2-oxooct-7-enal has a molecular weight of 140.18 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxooct-7-enal is sourced from PubChem (CID 88805589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).