[(E)-11,11-diethoxyundec-9-enyl] benzoate

C22H34O4 — CID 11122026

IUPAC[(E)-11,11-diethoxyundec-9-enyl] benzoate
SMILESCCOC(/C=C/CCCCCCCCOC(=O)c1ccccc1)OCC
InChIInChI=1S/C22H34O4/c1-3-24-21(25-4-2)18-14-9-7-5-6-8-10-15-19-26-22(23)20-16-12-11-13-17-20/h11-14,16-18,21H,3-10,15,19H2,1-2H3/b18-14+
InChIKeyYHVDTBWCHPOCIM-NBVRZTHBSA-N
MW362.51 g/mol
LogP5.53
Rot. Bonds15

About [(E)-11,11-diethoxyundec-9-enyl] benzoate

[(E)-11,11-diethoxyundec-9-enyl] benzoate (PubChem CID 11122026) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(E)-11,11-diethoxyundec-9-enyl] benzoate.

Molecular Properties

Compound Name[(E)-11,11-diethoxyundec-9-enyl] benzoate
PubChem CID11122026
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(E)-11,11-diethoxyundec-9-enyl] benzoate
SMILESCCOC(/C=C/CCCCCCCCOC(=O)c1ccccc1)OCC
InChIInChI=1S/C22H34O4/c1-3-24-21(25-4-2)18-14-9-7-5-6-8-10-15-19-26-22(23)20-16-12-11-13-17-20/h11-14,16-18,21H,3-10,15,19H2,1-2H3/b18-14+
InChIKeyYHVDTBWCHPOCIM-NBVRZTHBSA-N
XLogP5.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

20-oxoicos-10-enyl benzoate
CID 168984683
5,5-dimethoxypent-3-enyl benzoate
CID 135362399
[(E)-11-oxoundec-9-enyl] benzoate
CID 11108985
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
5-oxopentyl benzoate
CID 569875
hexyl benzoate
CID 23235
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
[(E)-6-oxohex-4-enyl] benzoate
CID 102059213

Frequently Asked Questions

What is the IUPAC name of [(E)-11,11-diethoxyundec-9-enyl] benzoate?
The IUPAC name of [(E)-11,11-diethoxyundec-9-enyl] benzoate (CID 11122026) is [(E)-11,11-diethoxyundec-9-enyl] benzoate.
What is the SMILES notation for [(E)-11,11-diethoxyundec-9-enyl] benzoate?
The canonical SMILES for [(E)-11,11-diethoxyundec-9-enyl] benzoate is CCOC(/C=C/CCCCCCCCOC(=O)c1ccccc1)OCC.
What is the InChIKey of [(E)-11,11-diethoxyundec-9-enyl] benzoate?
The InChIKey is YHVDTBWCHPOCIM-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-24-21(25-4-2)18-14-9-7-5-6-8-10-15-19-26-22(23)20-16-12-11-13-17-20/h11-14,16-18,21H,3-10,15,19H2,1-2H3/b18-14+.
What are the key properties of [(E)-11,11-diethoxyundec-9-enyl] benzoate?
[(E)-11,11-diethoxyundec-9-enyl] benzoate has a molecular weight of 362.51 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-11,11-diethoxyundec-9-enyl] benzoate is sourced from PubChem (CID 11122026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).