4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate

C27H42O4 — CID 91743836

IUPAC4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
SMILESC/C=C/COC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C27H42O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-23-31-27(29)25-20-18-24(19-21-25)26(28)30-22-6-4-2/h4,6,18-21H,3,5,7-17,22-23H2,1-2H3/b6-4+
InChIKeyRTIRMUZEZRPAQJ-GQCTYLIASA-N
MW430.63 g/mol
LogP7.67
Rot. Bonds18

About 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate

4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate (PubChem CID 91743836) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
PubChem CID91743836
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
SMILESC/C=C/COC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C27H42O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-23-31-27(29)25-20-18-24(19-21-25)26(28)30-22-6-4-2/h4,6,18-21H,3,5,7-17,22-23H2,1-2H3/b6-4+
InChIKeyRTIRMUZEZRPAQJ-GQCTYLIASA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.67
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

4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
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
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
butane;docosyl 4-hydroxybenzoate
CID 175271638
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
triacontyl 4-methylbenzoate
CID 151561667

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate (CID 91743836) is 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate is C/C=C/COC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate?
The InChIKey is RTIRMUZEZRPAQJ-GQCTYLIASA-N. The full InChI is InChI=1S/C27H42O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-23-31-27(29)25-20-18-24(19-21-25)26(28)30-22-6-4-2/h4,6,18-21H,3,5,7-17,22-23H2,1-2H3/b6-4+.
What are the key properties of 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate?
4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate has a molecular weight of 430.63 g/mol, XLogP of 7.67, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91743836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).