[(E)-13-chlorotridec-2-enyl] acetate

C15H27ClO2 — CID 15636915

IUPAC[(E)-13-chlorotridec-2-enyl] acetate
SMILESCC(=O)OC/C=C/CCCCCCCCCCCl
InChIInChI=1S/C15H27ClO2/c1-15(17)18-14-12-10-8-6-4-2-3-5-7-9-11-13-16/h10,12H,2-9,11,13-14H2,1H3/b12-10+
InChIKeyULGCTERNDAXASV-ZRDIBKRKSA-N
MW274.83 g/mol
LogP4.86
Rot. Bonds12

About [(E)-13-chlorotridec-2-enyl] acetate

[(E)-13-chlorotridec-2-enyl] acetate (PubChem CID 15636915) has the molecular formula C15H27ClO2 and a molecular weight of 274.83 g/mol. Its IUPAC name is [(E)-13-chlorotridec-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-13-chlorotridec-2-enyl] acetate
PubChem CID15636915
Molecular FormulaC15H27ClO2
Molecular Weight274.83 g/mol
Exact Mass274.17
IUPAC Name[(E)-13-chlorotridec-2-enyl] acetate
SMILESCC(=O)OC/C=C/CCCCCCCCCCCl
InChIInChI=1S/C15H27ClO2/c1-15(17)18-14-12-10-8-6-4-2-3-5-7-9-11-13-16/h10,12H,2-9,11,13-14H2,1H3/b12-10+
InChIKeyULGCTERNDAXASV-ZRDIBKRKSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-13-chlorotridec-2-enyl] acetate?
The IUPAC name of [(E)-13-chlorotridec-2-enyl] acetate (CID 15636915) is [(E)-13-chlorotridec-2-enyl] acetate.
What is the SMILES notation for [(E)-13-chlorotridec-2-enyl] acetate?
The canonical SMILES for [(E)-13-chlorotridec-2-enyl] acetate is CC(=O)OC/C=C/CCCCCCCCCCCl.
What is the InChIKey of [(E)-13-chlorotridec-2-enyl] acetate?
The InChIKey is ULGCTERNDAXASV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H27ClO2/c1-15(17)18-14-12-10-8-6-4-2-3-5-7-9-11-13-16/h10,12H,2-9,11,13-14H2,1H3/b12-10+.
What are the key properties of [(E)-13-chlorotridec-2-enyl] acetate?
[(E)-13-chlorotridec-2-enyl] acetate has a molecular weight of 274.83 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-13-chlorotridec-2-enyl] acetate is sourced from PubChem (CID 15636915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).