decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate

C26H43NO3 — CID 91741198

IUPACdecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
SMILESCCCCCCCCCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C26H43NO3/c1-6-7-8-9-10-11-12-13-17-30-26(29)24-16-14-15-23(18-24)25(28)27(19-21(2)3)20-22(4)5/h14-16,18,21-22H,6-13,17,19-20H2,1-5H3
InChIKeyDMJGYSRWVQBNIE-UHFFFAOYSA-N
MW417.63 g/mol
LogP6.74
Rot. Bonds15

About decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate

decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate (PubChem CID 91741198) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate.

Molecular Properties

Compound Namedecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
PubChem CID91741198
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Namedecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
SMILESCCCCCCCCCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C26H43NO3/c1-6-7-8-9-10-11-12-13-17-30-26(29)24-16-14-15-23(18-24)25(28)27(19-21(2)3)20-22(4)5/h14-16,18,21-22H,6-13,17,19-20H2,1-5H3
InChIKeyDMJGYSRWVQBNIE-UHFFFAOYSA-N
XLogP6.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.74
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

undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91741784
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577

Frequently Asked Questions

What is the IUPAC name of decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The IUPAC name of decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate (CID 91741198) is decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate.
What is the SMILES notation for decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The canonical SMILES for decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate is CCCCCCCCCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1.
What is the InChIKey of decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The InChIKey is DMJGYSRWVQBNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-6-7-8-9-10-11-12-13-17-30-26(29)24-16-14-15-23(18-24)25(28)27(19-21(2)3)20-22(4)5/h14-16,18,21-22H,6-13,17,19-20H2,1-5H3.
What are the key properties of decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate has a molecular weight of 417.63 g/mol, XLogP of 6.74, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate is sourced from PubChem (CID 91741198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).