decyl 2-(diheptylcarbamoyl)benzoate

C32H55NO3 — CID 6424176

IUPACdecyl 2-(diheptylcarbamoyl)benzoate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)N(CCCCCCC)CCCCCCC
InChIInChI=1S/C32H55NO3/c1-4-7-10-13-14-15-18-23-28-36-32(35)30-25-20-19-24-29(30)31(34)33(26-21-16-11-8-5-2)27-22-17-12-9-6-3/h19-20,24-25H,4-18,21-23,26-28H2,1-3H3
InChIKeyZCXSZUDYQVHRKB-UHFFFAOYSA-N
MW501.80 g/mol
LogP9.37
Rot. Bonds23

About decyl 2-(diheptylcarbamoyl)benzoate

decyl 2-(diheptylcarbamoyl)benzoate (PubChem CID 6424176) has the molecular formula C32H55NO3 and a molecular weight of 501.80 g/mol. Its IUPAC name is decyl 2-(diheptylcarbamoyl)benzoate.

Molecular Properties

Compound Namedecyl 2-(diheptylcarbamoyl)benzoate
PubChem CID6424176
Molecular FormulaC32H55NO3
Molecular Weight501.80 g/mol
Exact Mass501.42
IUPAC Namedecyl 2-(diheptylcarbamoyl)benzoate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)N(CCCCCCC)CCCCCCC
InChIInChI=1S/C32H55NO3/c1-4-7-10-13-14-15-18-23-28-36-32(35)30-25-20-19-24-29(30)31(34)33(26-21-16-11-8-5-2)27-22-17-12-9-6-3/h19-20,24-25H,4-18,21-23,26-28H2,1-3H3
InChIKeyZCXSZUDYQVHRKB-UHFFFAOYSA-N
XLogP9.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
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
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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
2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate
CID 6424181
bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953144
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of decyl 2-(diheptylcarbamoyl)benzoate?
The IUPAC name of decyl 2-(diheptylcarbamoyl)benzoate (CID 6424176) is decyl 2-(diheptylcarbamoyl)benzoate.
What is the SMILES notation for decyl 2-(diheptylcarbamoyl)benzoate?
The canonical SMILES for decyl 2-(diheptylcarbamoyl)benzoate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)N(CCCCCCC)CCCCCCC.
What is the InChIKey of decyl 2-(diheptylcarbamoyl)benzoate?
The InChIKey is ZCXSZUDYQVHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO3/c1-4-7-10-13-14-15-18-23-28-36-32(35)30-25-20-19-24-29(30)31(34)33(26-21-16-11-8-5-2)27-22-17-12-9-6-3/h19-20,24-25H,4-18,21-23,26-28H2,1-3H3.
What are the key properties of decyl 2-(diheptylcarbamoyl)benzoate?
decyl 2-(diheptylcarbamoyl)benzoate has a molecular weight of 501.80 g/mol, XLogP of 9.37, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(diheptylcarbamoyl)benzoate is sourced from PubChem (CID 6424176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).