[(9E,12Z)-tetradeca-9,12-dienyl] acetate

C16H28O2 — CID 6436633

IUPAC[(9E,12Z)-tetradeca-9,12-dienyl] acetate
SMILESC/C=C\C/C=C/CCCCCCCCOC(C)=O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3-,7-6+
InChIKeyZZGJZGSVLNSDPG-WWVFNRLHSA-N
MW252.40 g/mol
LogP4.80
Rot. Bonds11

About [(9E,12Z)-tetradeca-9,12-dienyl] acetate

[(9E,12Z)-tetradeca-9,12-dienyl] acetate (PubChem CID 6436633) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(9E,12Z)-tetradeca-9,12-dienyl] acetate.

Molecular Properties

Compound Name[(9E,12Z)-tetradeca-9,12-dienyl] acetate
PubChem CID6436633
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(9E,12Z)-tetradeca-9,12-dienyl] acetate
SMILESC/C=C\C/C=C/CCCCCCCCOC(C)=O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3-,7-6+
InChIKeyZZGJZGSVLNSDPG-WWVFNRLHSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.80
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 [(9E,12Z)-tetradeca-9,12-dienyl] acetate?
The IUPAC name of [(9E,12Z)-tetradeca-9,12-dienyl] acetate (CID 6436633) is [(9E,12Z)-tetradeca-9,12-dienyl] acetate.
What is the SMILES notation for [(9E,12Z)-tetradeca-9,12-dienyl] acetate?
The canonical SMILES for [(9E,12Z)-tetradeca-9,12-dienyl] acetate is C/C=C\C/C=C/CCCCCCCCOC(C)=O.
What is the InChIKey of [(9E,12Z)-tetradeca-9,12-dienyl] acetate?
The InChIKey is ZZGJZGSVLNSDPG-WWVFNRLHSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3-,7-6+.
What are the key properties of [(9E,12Z)-tetradeca-9,12-dienyl] acetate?
[(9E,12Z)-tetradeca-9,12-dienyl] acetate has a molecular weight of 252.40 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E,12Z)-tetradeca-9,12-dienyl] acetate is sourced from PubChem (CID 6436633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).