oct-2-enal

C8H14O — CID 16900

IUPACoct-2-enal
SMILESCCCCCC=CC=O
InChIInChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
InChIKeyLVBXEMGDVWVTGY-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds5

About oct-2-enal

oct-2-enal (PubChem CID 16900) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is oct-2-enal.

Molecular Properties

Compound Nameoct-2-enal
PubChem CID16900
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Nameoct-2-enal
SMILESCCCCCC=CC=O
InChIInChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
InChIKeyLVBXEMGDVWVTGY-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze oct-2-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 oct-2-enal?
The IUPAC name of oct-2-enal (CID 16900) is oct-2-enal.
What is the SMILES notation for oct-2-enal?
The canonical SMILES for oct-2-enal is CCCCCC=CC=O.
What is the InChIKey of oct-2-enal?
The InChIKey is LVBXEMGDVWVTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3.
What are the key properties of oct-2-enal?
oct-2-enal has a molecular weight of 126.20 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-2-enal is sourced from PubChem (CID 16900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).