[(E)-10,13,13-trimethyltetradec-11-enyl] acetate

C19H36O2 — CID 5365074

IUPAC[(E)-10,13,13-trimethyltetradec-11-enyl] acetate
SMILESCC(=O)OCCCCCCCCCC(C)/C=C/C(C)(C)C
InChIInChI=1S/C19H36O2/c1-17(14-15-19(3,4)5)13-11-9-7-6-8-10-12-16-21-18(2)20/h14-15,17H,6-13,16H2,1-5H3/b15-14+
InChIKeySOTHMLUMGLTQOZ-CCEZHUSRSA-N
MW296.50 g/mol
LogP5.91
Rot. Bonds11

About [(E)-10,13,13-trimethyltetradec-11-enyl] acetate

[(E)-10,13,13-trimethyltetradec-11-enyl] acetate (PubChem CID 5365074) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is [(E)-10,13,13-trimethyltetradec-11-enyl] acetate.

Molecular Properties

Compound Name[(E)-10,13,13-trimethyltetradec-11-enyl] acetate
PubChem CID5365074
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name[(E)-10,13,13-trimethyltetradec-11-enyl] acetate
SMILESCC(=O)OCCCCCCCCCC(C)/C=C/C(C)(C)C
InChIInChI=1S/C19H36O2/c1-17(14-15-19(3,4)5)13-11-9-7-6-8-10-12-16-21-18(2)20/h14-15,17H,6-13,16H2,1-5H3/b15-14+
InChIKeySOTHMLUMGLTQOZ-CCEZHUSRSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.91
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-10,13,13-trimethyltetradec-11-enyl] acetate?
The IUPAC name of [(E)-10,13,13-trimethyltetradec-11-enyl] acetate (CID 5365074) is [(E)-10,13,13-trimethyltetradec-11-enyl] acetate.
What is the SMILES notation for [(E)-10,13,13-trimethyltetradec-11-enyl] acetate?
The canonical SMILES for [(E)-10,13,13-trimethyltetradec-11-enyl] acetate is CC(=O)OCCCCCCCCCC(C)/C=C/C(C)(C)C.
What is the InChIKey of [(E)-10,13,13-trimethyltetradec-11-enyl] acetate?
The InChIKey is SOTHMLUMGLTQOZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H36O2/c1-17(14-15-19(3,4)5)13-11-9-7-6-8-10-12-16-21-18(2)20/h14-15,17H,6-13,16H2,1-5H3/b15-14+.
What are the key properties of [(E)-10,13,13-trimethyltetradec-11-enyl] acetate?
[(E)-10,13,13-trimethyltetradec-11-enyl] acetate has a molecular weight of 296.50 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-10,13,13-trimethyltetradec-11-enyl] acetate is sourced from PubChem (CID 5365074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).