ditetratriacontan-9-yl benzene-1,2-dicarboxylate

C76H142O4 — CID 174790741

IUPACditetratriacontan-9-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H142O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57-61-67-71(65-59-55-19-15-11-7-3)79-75(77)73-69-63-64-70-74(73)76(78)80-72(66-60-56-20-16-12-8-4)68-62-58-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h63-64,69-72H,5-62,65-68H2,1-4H3
InChIKeyRHGIPFVATDJZTO-UHFFFAOYSA-N
MW1119.97 g/mol
LogP27.00
Rot. Bonds66

About ditetratriacontan-9-yl benzene-1,2-dicarboxylate

ditetratriacontan-9-yl benzene-1,2-dicarboxylate (PubChem CID 174790741) has the molecular formula C76H142O4 and a molecular weight of 1119.97 g/mol. Its IUPAC name is ditetratriacontan-9-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditetratriacontan-9-yl benzene-1,2-dicarboxylate
PubChem CID174790741
Molecular FormulaC76H142O4
Molecular Weight1119.97 g/mol
Exact Mass1119.09
IUPAC Nameditetratriacontan-9-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H142O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57-61-67-71(65-59-55-19-15-11-7-3)79-75(77)73-69-63-64-70-74(73)76(78)80-72(66-60-56-20-16-12-8-4)68-62-58-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h63-64,69-72H,5-62,65-68H2,1-4H3
InChIKeyRHGIPFVATDJZTO-UHFFFAOYSA-N
XLogP27.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds66
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.97
LogP ≤ 527.00
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

ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
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 ditetratriacontan-9-yl benzene-1,2-dicarboxylate?
The IUPAC name of ditetratriacontan-9-yl benzene-1,2-dicarboxylate (CID 174790741) is ditetratriacontan-9-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for ditetratriacontan-9-yl benzene-1,2-dicarboxylate?
The canonical SMILES for ditetratriacontan-9-yl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)OC(=O)c1ccccc1C(=O)OC(CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of ditetratriacontan-9-yl benzene-1,2-dicarboxylate?
The InChIKey is RHGIPFVATDJZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H142O4/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57-61-67-71(65-59-55-19-15-11-7-3)79-75(77)73-69-63-64-70-74(73)76(78)80-72(66-60-56-20-16-12-8-4)68-62-58-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h63-64,69-72H,5-62,65-68H2,1-4H3.
What are the key properties of ditetratriacontan-9-yl benzene-1,2-dicarboxylate?
ditetratriacontan-9-yl benzene-1,2-dicarboxylate has a molecular weight of 1119.97 g/mol, XLogP of 27.00, 66 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditetratriacontan-9-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 174790741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).