hept-6-enyl acetate

C9H16O2 — CID 537537

IUPAChept-6-enyl acetate
SMILESC=CCCCCCOC(C)=O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h3H,1,4-8H2,2H3
InChIKeyGNEUVQRNOYJQLS-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds6

About hept-6-enyl acetate

hept-6-enyl acetate (PubChem CID 537537) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is hept-6-enyl acetate.

Molecular Properties

Compound Namehept-6-enyl acetate
PubChem CID537537
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namehept-6-enyl acetate
SMILESC=CCCCCCOC(C)=O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h3H,1,4-8H2,2H3
InChIKeyGNEUVQRNOYJQLS-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
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 hept-6-enyl acetate 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 hept-6-enyl acetate?
The IUPAC name of hept-6-enyl acetate (CID 537537) is hept-6-enyl acetate.
What is the SMILES notation for hept-6-enyl acetate?
The canonical SMILES for hept-6-enyl acetate is C=CCCCCCOC(C)=O.
What is the InChIKey of hept-6-enyl acetate?
The InChIKey is GNEUVQRNOYJQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h3H,1,4-8H2,2H3.
What are the key properties of hept-6-enyl acetate?
hept-6-enyl acetate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl acetate is sourced from PubChem (CID 537537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).