oct-1-en-3-yl butanoate

C12H22O2 — CID 27892

IUPACoct-1-en-3-yl butanoate
SMILESC=CC(CCCCC)OC(=O)CCC
InChIInChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3
InChIKeyLZWFXVJBIZIHCH-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds8

About oct-1-en-3-yl butanoate

oct-1-en-3-yl butanoate (PubChem CID 27892) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is oct-1-en-3-yl butanoate.

Molecular Properties

Compound Nameoct-1-en-3-yl butanoate
PubChem CID27892
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameoct-1-en-3-yl butanoate
SMILESC=CC(CCCCC)OC(=O)CCC
InChIInChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3
InChIKeyLZWFXVJBIZIHCH-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze oct-1-en-3-yl butanoate 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-1-en-3-yl butanoate?
The IUPAC name of oct-1-en-3-yl butanoate (CID 27892) is oct-1-en-3-yl butanoate.
What is the SMILES notation for oct-1-en-3-yl butanoate?
The canonical SMILES for oct-1-en-3-yl butanoate is C=CC(CCCCC)OC(=O)CCC.
What is the InChIKey of oct-1-en-3-yl butanoate?
The InChIKey is LZWFXVJBIZIHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3.
What are the key properties of oct-1-en-3-yl butanoate?
oct-1-en-3-yl butanoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl butanoate is sourced from PubChem (CID 27892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).