[(10E,12E)-hexadeca-10,12-dienyl] acetate

C18H32O2 — CID 5363391

IUPAC[(10E,12E)-hexadeca-10,12-dienyl] acetate
SMILESCCC/C=C/C=C/CCCCCCCCCOC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-8H,3-4,9-17H2,1-2H3/b6-5+,8-7+
InChIKeyCMCBHGAXGCXMIP-BSWSSELBSA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds13

About [(10E,12E)-hexadeca-10,12-dienyl] acetate

[(10E,12E)-hexadeca-10,12-dienyl] acetate (PubChem CID 5363391) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(10E,12E)-hexadeca-10,12-dienyl] acetate.

Molecular Properties

Compound Name[(10E,12E)-hexadeca-10,12-dienyl] acetate
PubChem CID5363391
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(10E,12E)-hexadeca-10,12-dienyl] acetate
SMILESCCC/C=C/C=C/CCCCCCCCCOC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-8H,3-4,9-17H2,1-2H3/b6-5+,8-7+
InChIKeyCMCBHGAXGCXMIP-BSWSSELBSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(10E,12E)-hexadeca-10,12-dienyl] 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 [(10E,12E)-hexadeca-10,12-dienyl] acetate?
The IUPAC name of [(10E,12E)-hexadeca-10,12-dienyl] acetate (CID 5363391) is [(10E,12E)-hexadeca-10,12-dienyl] acetate.
What is the SMILES notation for [(10E,12E)-hexadeca-10,12-dienyl] acetate?
The canonical SMILES for [(10E,12E)-hexadeca-10,12-dienyl] acetate is CCC/C=C/C=C/CCCCCCCCCOC(C)=O.
What is the InChIKey of [(10E,12E)-hexadeca-10,12-dienyl] acetate?
The InChIKey is CMCBHGAXGCXMIP-BSWSSELBSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-8H,3-4,9-17H2,1-2H3/b6-5+,8-7+.
What are the key properties of [(10E,12E)-hexadeca-10,12-dienyl] acetate?
[(10E,12E)-hexadeca-10,12-dienyl] acetate has a molecular weight of 280.45 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(10E,12E)-hexadeca-10,12-dienyl] acetate is sourced from PubChem (CID 5363391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).