2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate

C29H46O5 — CID 70621057

IUPAC2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C)OCCOC(=O)c1ccccc1
InChIInChI=1S/C29H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(30)34-26(2)32-24-25-33-29(31)27-21-18-17-19-22-27/h10-11,17-19,21-22,26H,3-9,12-16,20,23-25H2,1-2H3
InChIKeyXHIBYSZUUMQZFO-UHFFFAOYSA-N
MW474.68 g/mol
LogP7.79
Rot. Bonds21

About 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate

2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate (PubChem CID 70621057) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate.

Molecular Properties

Compound Name2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate
PubChem CID70621057
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(C)OCCOC(=O)c1ccccc1
InChIInChI=1S/C29H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(30)34-26(2)32-24-25-33-29(31)27-21-18-17-19-22-27/h10-11,17-19,21-22,26H,3-9,12-16,20,23-25H2,1-2H3
InChIKeyXHIBYSZUUMQZFO-UHFFFAOYSA-N
XLogP7.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
phenacyl octadec-6-enoate
CID 71430261
[(3E)-3-hexylideneundecyl] benzoate
CID 134363962
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
hexyl benzoate
CID 23235
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate
CID 57393198
butan-2-yl (Z)-octadec-9-enoate
CID 12739678

Frequently Asked Questions

What is the IUPAC name of 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate?
The IUPAC name of 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate (CID 70621057) is 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate.
What is the SMILES notation for 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate?
The canonical SMILES for 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate is CCCCCCCCC=CCCCCCCCC(=O)OC(C)OCCOC(=O)c1ccccc1.
What is the InChIKey of 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate?
The InChIKey is XHIBYSZUUMQZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(30)34-26(2)32-24-25-33-29(31)27-21-18-17-19-22-27/h10-11,17-19,21-22,26H,3-9,12-16,20,23-25H2,1-2H3.
What are the key properties of 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate?
2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate has a molecular weight of 474.68 g/mol, XLogP of 7.79, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate is sourced from PubChem (CID 70621057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).