2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate

C30H48O4 — CID 6423847

IUPAC2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCC/C=C/COC(=O)c1ccccc1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C30H48O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h17,19-21,23-24H,3-16,18,22,25-26H2,1-2H3/b21-17+
InChIKeyBXNBCGMJFKFYLD-HEHNFIMWSA-N
MW472.71 g/mol
LogP8.84
Rot. Bonds21

About 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate

2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate (PubChem CID 6423847) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
PubChem CID6423847
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCC/C=C/COC(=O)c1ccccc1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C30H48O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h17,19-21,23-24H,3-16,18,22,25-26H2,1-2H3/b21-17+
InChIKeyBXNBCGMJFKFYLD-HEHNFIMWSA-N
XLogP8.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 58.84
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

2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
CID 70399691
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate (CID 6423847) is 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate is CCCCCCCC/C=C/COC(=O)c1ccccc1C(=O)OCCCCCCCCCCC.
What is the InChIKey of 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate?
The InChIKey is BXNBCGMJFKFYLD-HEHNFIMWSA-N. The full InChI is InChI=1S/C30H48O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h17,19-21,23-24H,3-16,18,22,25-26H2,1-2H3/b21-17+.
What are the key properties of 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate?
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate has a molecular weight of 472.71 g/mol, XLogP of 8.84, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).