1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate

C34H56O4 — CID 67832086

IUPAC1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C34H56O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-38-34(36)32-27-25-31(26-28-32)33(35)37-29-6-4-2/h12-13,25-28H,3-11,14-24,29-30H2,1-2H3/b13-12-
InChIKeyJEJUDFWUQQXCFO-SEYXRHQNSA-N
MW528.82 g/mol
LogP10.40
Rot. Bonds25

About 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate

1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate (PubChem CID 67832086) has the molecular formula C34H56O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
PubChem CID67832086
Molecular FormulaC34H56O4
Molecular Weight528.82 g/mol
Exact Mass528.42
IUPAC Name1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C34H56O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-38-34(36)32-27-25-31(26-28-32)33(35)37-29-6-4-2/h12-13,25-28H,3-11,14-24,29-30H2,1-2H3/b13-12-
InChIKeyJEJUDFWUQQXCFO-SEYXRHQNSA-N
XLogP10.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 510.40
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'}

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Related Compounds

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
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
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
[(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
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate (CID 67832086) is 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate is CCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate?
The InChIKey is JEJUDFWUQQXCFO-SEYXRHQNSA-N. The full InChI is InChI=1S/C34H56O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-38-34(36)32-27-25-31(26-28-32)33(35)37-29-6-4-2/h12-13,25-28H,3-11,14-24,29-30H2,1-2H3/b13-12-.
What are the key properties of 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate?
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate has a molecular weight of 528.82 g/mol, XLogP of 10.40, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 67832086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).