heptadeca-2,4,9-trien-6-ynyl acetate

C19H28O2 — CID 75082502

IUPACheptadeca-2,4,9-trien-6-ynyl acetate
SMILESCCCCCCCC=CCC#CC=CC=CCOC(C)=O
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h9-10,14-17H,3-8,11,18H2,1-2H3
InChIKeyFGWTULMYFMTHTA-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.97
Rot. Bonds10

About heptadeca-2,4,9-trien-6-ynyl acetate

heptadeca-2,4,9-trien-6-ynyl acetate (PubChem CID 75082502) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is heptadeca-2,4,9-trien-6-ynyl acetate.

Molecular Properties

Compound Nameheptadeca-2,4,9-trien-6-ynyl acetate
PubChem CID75082502
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nameheptadeca-2,4,9-trien-6-ynyl acetate
SMILESCCCCCCCC=CCC#CC=CC=CCOC(C)=O
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h9-10,14-17H,3-8,11,18H2,1-2H3
InChIKeyFGWTULMYFMTHTA-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.97
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze heptadeca-2,4,9-trien-6-ynyl 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 heptadeca-2,4,9-trien-6-ynyl acetate?
The IUPAC name of heptadeca-2,4,9-trien-6-ynyl acetate (CID 75082502) is heptadeca-2,4,9-trien-6-ynyl acetate.
What is the SMILES notation for heptadeca-2,4,9-trien-6-ynyl acetate?
The canonical SMILES for heptadeca-2,4,9-trien-6-ynyl acetate is CCCCCCCC=CCC#CC=CC=CCOC(C)=O.
What is the InChIKey of heptadeca-2,4,9-trien-6-ynyl acetate?
The InChIKey is FGWTULMYFMTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h9-10,14-17H,3-8,11,18H2,1-2H3.
What are the key properties of heptadeca-2,4,9-trien-6-ynyl acetate?
heptadeca-2,4,9-trien-6-ynyl acetate has a molecular weight of 288.43 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-2,4,9-trien-6-ynyl acetate is sourced from PubChem (CID 75082502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).