[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate

C17H23ClO2 — CID 14015817

IUPAC[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
SMILESC#C/C=C/C[C@H](OC(C)=O)[C@@H](Cl)C/C=C\C/C=C\CC
InChIInChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-13-16(18)17(20-15(3)19)14-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3/b8-6-,11-7+,12-10-/t16-,17-/m0/s1
InChIKeyOIYRZXJDSDRVQP-UWNKEDOMSA-N
MW294.82 g/mol
LogP4.41
Rot. Bonds9

About [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate

[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate (PubChem CID 14015817) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate.

Molecular Properties

Compound Name[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
PubChem CID14015817
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
SMILESC#C/C=C/C[C@H](OC(C)=O)[C@@H](Cl)C/C=C\C/C=C\CC
InChIInChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-13-16(18)17(20-15(3)19)14-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3/b8-6-,11-7+,12-10-/t16-,17-/m0/s1
InChIKeyOIYRZXJDSDRVQP-UWNKEDOMSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate?
The IUPAC name of [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate (CID 14015817) is [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate.
What is the SMILES notation for [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate?
The canonical SMILES for [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate is C#C/C=C/C[C@H](OC(C)=O)[C@@H](Cl)C/C=C\C/C=C\CC.
What is the InChIKey of [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate?
The InChIKey is OIYRZXJDSDRVQP-UWNKEDOMSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-13-16(18)17(20-15(3)19)14-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3/b8-6-,11-7+,12-10-/t16-,17-/m0/s1.
What are the key properties of [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate?
[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate has a molecular weight of 294.82 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate is sourced from PubChem (CID 14015817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).