ditricosan-12-yl benzene-1,2-dicarboxylate

C54H98O4 — CID 66936794

IUPACditricosan-12-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C54H98O4/c1-5-9-13-17-21-25-29-33-37-43-49(44-38-34-30-26-22-18-14-10-6-2)57-53(55)51-47-41-42-48-52(51)54(56)58-50(45-39-35-31-27-23-19-15-11-7-3)46-40-36-32-28-24-20-16-12-8-4/h41-42,47-50H,5-40,43-46H2,1-4H3
InChIKeyCGZPGWPFHWEGSE-UHFFFAOYSA-N
MW811.37 g/mol
LogP18.42
Rot. Bonds44

About ditricosan-12-yl benzene-1,2-dicarboxylate

ditricosan-12-yl benzene-1,2-dicarboxylate (PubChem CID 66936794) has the molecular formula C54H98O4 and a molecular weight of 811.37 g/mol. Its IUPAC name is ditricosan-12-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditricosan-12-yl benzene-1,2-dicarboxylate
PubChem CID66936794
Molecular FormulaC54H98O4
Molecular Weight811.37 g/mol
Exact Mass810.75
IUPAC Nameditricosan-12-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C54H98O4/c1-5-9-13-17-21-25-29-33-37-43-49(44-38-34-30-26-22-18-14-10-6-2)57-53(55)51-47-41-42-48-52(51)54(56)58-50(45-39-35-31-27-23-19-15-11-7-3)46-40-36-32-28-24-20-16-12-8-4/h41-42,47-50H,5-40,43-46H2,1-4H3
InChIKeyCGZPGWPFHWEGSE-UHFFFAOYSA-N
XLogP18.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.37
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
tetradecan-5-yl 2-methylbenzoate
CID 531583
tetradecan-4-yl 2-chlorobenzoate
CID 531605
pentadecan-5-yl 2-methoxybenzoate
CID 531554
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849

Frequently Asked Questions

What is the IUPAC name of ditricosan-12-yl benzene-1,2-dicarboxylate?
The IUPAC name of ditricosan-12-yl benzene-1,2-dicarboxylate (CID 66936794) is ditricosan-12-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for ditricosan-12-yl benzene-1,2-dicarboxylate?
The canonical SMILES for ditricosan-12-yl benzene-1,2-dicarboxylate is CCCCCCCCCCCC(CCCCCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of ditricosan-12-yl benzene-1,2-dicarboxylate?
The InChIKey is CGZPGWPFHWEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H98O4/c1-5-9-13-17-21-25-29-33-37-43-49(44-38-34-30-26-22-18-14-10-6-2)57-53(55)51-47-41-42-48-52(51)54(56)58-50(45-39-35-31-27-23-19-15-11-7-3)46-40-36-32-28-24-20-16-12-8-4/h41-42,47-50H,5-40,43-46H2,1-4H3.
What are the key properties of ditricosan-12-yl benzene-1,2-dicarboxylate?
ditricosan-12-yl benzene-1,2-dicarboxylate has a molecular weight of 811.37 g/mol, XLogP of 18.42, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditricosan-12-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 66936794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).