4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate

C29H46O4 — CID 91740438

IUPAC4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCC/C=C/COC(=O)c1ccc(C(=O)OCCCCCCCCC)cc1
InChIInChI=1S/C29H46O4/c1-3-5-7-9-11-12-13-15-17-19-25-33-29(31)27-22-20-26(21-23-27)28(30)32-24-18-16-14-10-8-6-4-2/h17,19-23H,3-16,18,24-25H2,1-2H3/b19-17+
InChIKeyJTNDJONIQMHMIH-HTXNQAPBSA-N
MW458.68 g/mol
LogP8.45
Rot. Bonds20

About 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate

4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate (PubChem CID 91740438) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
PubChem CID91740438
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCC/C=C/COC(=O)c1ccc(C(=O)OCCCCCCCCC)cc1
InChIInChI=1S/C29H46O4/c1-3-5-7-9-11-12-13-15-17-19-25-33-29(31)27-22-20-26(21-23-27)28(30)32-24-18-16-14-10-8-6-4-2/h17,19-23H,3-16,18,24-25H2,1-2H3/b19-17+
InChIKeyJTNDJONIQMHMIH-HTXNQAPBSA-N
XLogP8.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 58.45
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
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
[(E)-heptadec-2-enyl] 4-hydroxybenzoate
CID 101322335
[(E)-non-2-enyl] 4-hydroxybenzoate
CID 101322245
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91743836
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
[(E)-dec-3-enyl] 4-hydroxybenzoate
CID 101322254
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate (CID 91740438) is 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate is CCCCCCCCC/C=C/COC(=O)c1ccc(C(=O)OCCCCCCCCC)cc1.
What is the InChIKey of 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The InChIKey is JTNDJONIQMHMIH-HTXNQAPBSA-N. The full InChI is InChI=1S/C29H46O4/c1-3-5-7-9-11-12-13-15-17-19-25-33-29(31)27-22-20-26(21-23-27)28(30)32-24-18-16-14-10-8-6-4-2/h17,19-23H,3-16,18,24-25H2,1-2H3/b19-17+.
What are the key properties of 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate?
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate has a molecular weight of 458.68 g/mol, XLogP of 8.45, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91740438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).