[(E)-pentacos-11-en-8-yl] acetate

C27H52O2 — CID 126648537

IUPAC[(E)-pentacos-11-en-8-yl] acetate
SMILESCCCCCCCCCCCCC/C=C/CCC(CCCCCCC)OC(C)=O
InChIInChI=1S/C27H52O2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-27(29-26(3)28)24-22-20-9-7-5-2/h19,21,27H,4-18,20,22-25H2,1-3H3/b21-19+
InChIKeyJZHOHMOGXWCXLI-XUTLUUPISA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds22

About [(E)-pentacos-11-en-8-yl] acetate

[(E)-pentacos-11-en-8-yl] acetate (PubChem CID 126648537) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is [(E)-pentacos-11-en-8-yl] acetate.

Molecular Properties

Compound Name[(E)-pentacos-11-en-8-yl] acetate
PubChem CID126648537
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name[(E)-pentacos-11-en-8-yl] acetate
SMILESCCCCCCCCCCCCC/C=C/CCC(CCCCCCC)OC(C)=O
InChIInChI=1S/C27H52O2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-27(29-26(3)28)24-22-20-9-7-5-2/h19,21,27H,4-18,20,22-25H2,1-3H3/b21-19+
InChIKeyJZHOHMOGXWCXLI-XUTLUUPISA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.32
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

icos-13-en-10-yl acetate
CID 175361590
tetradec-10-en-5-yl acetate
CID 54019946
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
18-oxononadec-11-en-7-yl acetate
CID 76539164
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757
18-hydroxyoctadec-9-en-7-yl acetate
CID 154089470
[(Z)-18-hydroxyoctadec-9-en-7-yl] acetate
CID 102090399
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
CID 138304511
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257

Frequently Asked Questions

What is the IUPAC name of [(E)-pentacos-11-en-8-yl] acetate?
The IUPAC name of [(E)-pentacos-11-en-8-yl] acetate (CID 126648537) is [(E)-pentacos-11-en-8-yl] acetate.
What is the SMILES notation for [(E)-pentacos-11-en-8-yl] acetate?
The canonical SMILES for [(E)-pentacos-11-en-8-yl] acetate is CCCCCCCCCCCCC/C=C/CCC(CCCCCCC)OC(C)=O.
What is the InChIKey of [(E)-pentacos-11-en-8-yl] acetate?
The InChIKey is JZHOHMOGXWCXLI-XUTLUUPISA-N. The full InChI is InChI=1S/C27H52O2/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-27(29-26(3)28)24-22-20-9-7-5-2/h19,21,27H,4-18,20,22-25H2,1-3H3/b21-19+.
What are the key properties of [(E)-pentacos-11-en-8-yl] acetate?
[(E)-pentacos-11-en-8-yl] acetate has a molecular weight of 408.71 g/mol, XLogP of 9.32, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pentacos-11-en-8-yl] acetate is sourced from PubChem (CID 126648537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).