[(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate

C16H21ClO2 — CID 45270506

IUPAC[(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate
SMILESC#C/C=C\CC(Cl)C(C/C=C\C=C\CC)OC(C)=O
InChIInChI=1S/C16H21ClO2/c1-4-6-8-9-11-13-16(19-14(3)18)15(17)12-10-7-5-2/h2,6-11,15-16H,4,12-13H2,1,3H3/b8-6+,10-7-,11-9-
InChIKeyGJNIZHUDNBTUTM-FLZUSWORSA-N
MW280.80 g/mol
LogP4.02
Rot. Bonds8

About [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate

[(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate (PubChem CID 45270506) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate.

Molecular Properties

Compound Name[(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate
PubChem CID45270506
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name[(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate
SMILESC#C/C=C\CC(Cl)C(C/C=C\C=C\CC)OC(C)=O
InChIInChI=1S/C16H21ClO2/c1-4-6-8-9-11-13-16(19-14(3)18)15(17)12-10-7-5-2/h2,6-11,15-16H,4,12-13H2,1,3H3/b8-6+,10-7-,11-9-
InChIKeyGJNIZHUDNBTUTM-FLZUSWORSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] 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 [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate?
The IUPAC name of [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate (CID 45270506) is [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate.
What is the SMILES notation for [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate?
The canonical SMILES for [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate is C#C/C=C\CC(Cl)C(C/C=C\C=C\CC)OC(C)=O.
What is the InChIKey of [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate?
The InChIKey is GJNIZHUDNBTUTM-FLZUSWORSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-4-6-8-9-11-13-16(19-14(3)18)15(17)12-10-7-5-2/h2,6-11,15-16H,4,12-13H2,1,3H3/b8-6+,10-7-,11-9-.
What are the key properties of [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate?
[(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate has a molecular weight of 280.80 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,9Z,11E)-6-chlorotetradeca-3,9,11-trien-1-yn-7-yl] acetate is sourced from PubChem (CID 45270506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).