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

C17H23ClO2 — CID 162994868

IUPAC[(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate
SMILESC#C/C=C\C[C@@H](Cl)[C@H](C/C=C\C/C=C/CC)OC(C)=O
InChIInChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-14-17(20-15(3)19)16(18)13-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3/b8-6+,11-7-,12-10-/t16-,17+/m1/s1
InChIKeyBGGIZUWYKLVLGO-GTMBHDOHSA-N
MW294.82 g/mol
LogP4.41
Rot. Bonds9

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

[(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate (PubChem CID 162994868) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate.

Molecular Properties

Compound Name[(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate
PubChem CID162994868
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name[(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate
SMILESC#C/C=C\C[C@@H](Cl)[C@H](C/C=C\C/C=C/CC)OC(C)=O
InChIInChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-14-17(20-15(3)19)16(18)13-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3/b8-6+,11-7-,12-10-/t16-,17+/m1/s1
InChIKeyBGGIZUWYKLVLGO-GTMBHDOHSA-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 [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate?
The IUPAC name of [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate (CID 162994868) is [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate.
What is the SMILES notation for [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate?
The canonical SMILES for [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate is C#C/C=C\C[C@@H](Cl)[C@H](C/C=C\C/C=C/CC)OC(C)=O.
What is the InChIKey of [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate?
The InChIKey is BGGIZUWYKLVLGO-GTMBHDOHSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-14-17(20-15(3)19)16(18)13-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3/b8-6+,11-7-,12-10-/t16-,17+/m1/s1.
What are the key properties of [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate?
[(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-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 [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate is sourced from PubChem (CID 162994868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).