4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate

C26H39NO3 — CID 6423627

IUPAC4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H39NO3/c1-20(2)12-11-19-30-26(29)24-18-10-9-17-23(24)25(28)27(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h9-10,17-18,20-22H,3-8,11-16,19H2,1-2H3
InChIKeyNBEIRNBOUFOAOA-UHFFFAOYSA-N
MW413.60 g/mol
LogP6.39
Rot. Bonds8

About 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate

4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate (PubChem CID 6423627) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate.

Molecular Properties

Compound Name4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate
PubChem CID6423627
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H39NO3/c1-20(2)12-11-19-30-26(29)24-18-10-9-17-23(24)25(28)27(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h9-10,17-18,20-22H,3-8,11-16,19H2,1-2H3
InChIKeyNBEIRNBOUFOAOA-UHFFFAOYSA-N
XLogP6.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.39
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-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
CID 67200284
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate?
The IUPAC name of 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate (CID 6423627) is 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate.
What is the SMILES notation for 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate?
The canonical SMILES for 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate is CC(C)CCCOC(=O)c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate?
The InChIKey is NBEIRNBOUFOAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-20(2)12-11-19-30-26(29)24-18-10-9-17-23(24)25(28)27(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h9-10,17-18,20-22H,3-8,11-16,19H2,1-2H3.
What are the key properties of 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate?
4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate has a molecular weight of 413.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(dicyclohexylcarbamoyl)benzoate is sourced from PubChem (CID 6423627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).