2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate

C34H59NO3 — CID 6424181

IUPAC2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C34H59NO3/c1-5-7-9-11-13-15-17-19-23-27-35(28-24-20-18-16-14-12-10-8-6-2)33(36)31-25-21-22-26-32(31)34(37)38-29-30(3)4/h21-22,25-26,30H,5-20,23-24,27-29H2,1-4H3
InChIKeyBDLQNVHJYMIBLH-UHFFFAOYSA-N
MW529.85 g/mol
LogP10.00
Rot. Bonds24

About 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate

2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate (PubChem CID 6424181) has the molecular formula C34H59NO3 and a molecular weight of 529.85 g/mol. Its IUPAC name is 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate
PubChem CID6424181
Molecular FormulaC34H59NO3
Molecular Weight529.85 g/mol
Exact Mass529.45
IUPAC Name2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C34H59NO3/c1-5-7-9-11-13-15-17-19-23-27-35(28-24-20-18-16-14-12-10-8-6-2)33(36)31-25-21-22-26-32(31)34(37)38-29-30(3)4/h21-22,25-26,30H,5-20,23-24,27-29H2,1-4H3
InChIKeyBDLQNVHJYMIBLH-UHFFFAOYSA-N
XLogP10.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 510.00
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

decyl 2-(diheptylcarbamoyl)benzoate
CID 6424176
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate
CID 6423518
2-methyl-N,N-dipentylbenzamide
CID 4576290
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91720302

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate?
The IUPAC name of 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate (CID 6424181) is 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate.
What is the SMILES notation for 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate?
The canonical SMILES for 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate is CCCCCCCCCCCN(CCCCCCCCCCC)C(=O)c1ccccc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate?
The InChIKey is BDLQNVHJYMIBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59NO3/c1-5-7-9-11-13-15-17-19-23-27-35(28-24-20-18-16-14-12-10-8-6-2)33(36)31-25-21-22-26-32(31)34(37)38-29-30(3)4/h21-22,25-26,30H,5-20,23-24,27-29H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate?
2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate has a molecular weight of 529.85 g/mol, XLogP of 10.00, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate is sourced from PubChem (CID 6424181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).