1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate

C38H64O4 — CID 67832081

IUPAC1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1
InChIInChI=1S/C38H64O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-34-42-38(40)36-31-29-35(30-32-36)37(39)41-33-27-25-23-21-14-12-10-8-6-4-2/h16-17,29-32H,3-15,18-28,33-34H2,1-2H3/b17-16-
InChIKeyWFBSPLFIPLNQEX-MSUUIHNZSA-N
MW584.93 g/mol
LogP11.96
Rot. Bonds29

About 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate

1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate (PubChem CID 67832081) has the molecular formula C38H64O4 and a molecular weight of 584.93 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
PubChem CID67832081
Molecular FormulaC38H64O4
Molecular Weight584.93 g/mol
Exact Mass584.48
IUPAC Name1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1
InChIInChI=1S/C38H64O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-34-42-38(40)36-31-29-35(30-32-36)37(39)41-33-27-25-23-21-14-12-10-8-6-4-2/h16-17,29-32H,3-15,18-28,33-34H2,1-2H3/b17-16-
InChIKeyWFBSPLFIPLNQEX-MSUUIHNZSA-N
XLogP11.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 101335307
[(E)-dec-3-enyl] 4-hydroxybenzoate
CID 101322254
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate (CID 67832081) is 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate is CCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1.
What is the InChIKey of 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate?
The InChIKey is WFBSPLFIPLNQEX-MSUUIHNZSA-N. The full InChI is InChI=1S/C38H64O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-34-42-38(40)36-31-29-35(30-32-36)37(39)41-33-27-25-23-21-14-12-10-8-6-4-2/h16-17,29-32H,3-15,18-28,33-34H2,1-2H3/b17-16-.
What are the key properties of 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate?
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate has a molecular weight of 584.93 g/mol, XLogP of 11.96, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 67832081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).