[(2E,13Z)-octadeca-2,13-dienyl] acetate

C20H36O2 — CID 5363215

IUPAC[(2E,13Z)-octadeca-2,13-dienyl] acetate
SMILESCCCC/C=C\CCCCCCCCC/C=C/COC(C)=O
InChIInChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,17-18H,3-5,8-16,19H2,1-2H3/b7-6-,18-17+
InChIKeyNWRSOYAGXTXEMK-NHRIVICHSA-N
MW308.51 g/mol
LogP6.36
Rot. Bonds15

About [(2E,13Z)-octadeca-2,13-dienyl] acetate

[(2E,13Z)-octadeca-2,13-dienyl] acetate (PubChem CID 5363215) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is [(2E,13Z)-octadeca-2,13-dienyl] acetate.

Molecular Properties

Compound Name[(2E,13Z)-octadeca-2,13-dienyl] acetate
PubChem CID5363215
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name[(2E,13Z)-octadeca-2,13-dienyl] acetate
SMILESCCCC/C=C\CCCCCCCCC/C=C/COC(C)=O
InChIInChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,17-18H,3-5,8-16,19H2,1-2H3/b7-6-,18-17+
InChIKeyNWRSOYAGXTXEMK-NHRIVICHSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.36
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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Related Compounds

2-Hexenyl propionate, (2E)-
CID 5352463
Ethyl 2-decenoate, (2E)-
CID 5463904
4-Tridecen-1-yl acetate, (4E)-
CID 5365748
2-Heptenyl acetate, (2E)-
CID 5363203
Farnesyl acetate
CID 94403
Ethyl 2-octenoate, (2E)-
CID 5364399
2-Octen-1-yl acetate, (2E)-
CID 5463875
Butyl 2-decenoate
CID 5463906
4-Tridecen-1-yl acetate, (4Z)-
CID 5365747
Methyl dec-2-enoate
CID 81834
2-Octen-1-yl butyrate, (2E)-
CID 5362591
Nonadienyl acetate, (2E,6Z)-
CID 5363120

Frequently Asked Questions

What is the IUPAC name of [(2E,13Z)-octadeca-2,13-dienyl] acetate?
The IUPAC name of [(2E,13Z)-octadeca-2,13-dienyl] acetate (CID 5363215) is [(2E,13Z)-octadeca-2,13-dienyl] acetate.
What is the SMILES notation for [(2E,13Z)-octadeca-2,13-dienyl] acetate?
The canonical SMILES for [(2E,13Z)-octadeca-2,13-dienyl] acetate is CCCC/C=C\CCCCCCCCC/C=C/COC(C)=O.
What is the InChIKey of [(2E,13Z)-octadeca-2,13-dienyl] acetate?
The InChIKey is NWRSOYAGXTXEMK-NHRIVICHSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,17-18H,3-5,8-16,19H2,1-2H3/b7-6-,18-17+.
What are the key properties of [(2E,13Z)-octadeca-2,13-dienyl] acetate?
[(2E,13Z)-octadeca-2,13-dienyl] acetate has a molecular weight of 308.51 g/mol, XLogP of 6.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,13Z)-octadeca-2,13-dienyl] acetate is sourced from PubChem (CID 5363215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).