4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate

C22H35NO3 — CID 91737153

IUPAC4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
SMILESCC(C)CCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C22H35NO3/c1-16(2)9-8-12-26-22(25)20-11-7-10-19(13-20)21(24)23(14-17(3)4)15-18(5)6/h7,10-11,13,16-18H,8-9,12,14-15H2,1-6H3
InChIKeyINOODSYHEDROCB-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.03
Rot. Bonds10

About 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate

4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate (PubChem CID 91737153) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate.

Molecular Properties

Compound Name4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
PubChem CID91737153
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
SMILESCC(C)CCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C22H35NO3/c1-16(2)9-8-12-26-22(25)20-11-7-10-19(13-20)21(24)23(14-17(3)4)15-18(5)6/h7,10-11,13,16-18H,8-9,12,14-15H2,1-6H3
InChIKeyINOODSYHEDROCB-UHFFFAOYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.03
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 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91741198
undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91741784
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
4-methylpentyl 3-(butylcarbamoyl)benzoate
CID 91737148
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737017
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
3-(3-aminoprop-1-ynyl)-N,N-bis(2-methylpropyl)benzamide
CID 61378884
14-methylpentadecyl benzoate
CID 141181298
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91736972

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The IUPAC name of 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate (CID 91737153) is 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate.
What is the SMILES notation for 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The canonical SMILES for 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate is CC(C)CCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1.
What is the InChIKey of 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The InChIKey is INOODSYHEDROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-16(2)9-8-12-26-22(25)20-11-7-10-19(13-20)21(24)23(14-17(3)4)15-18(5)6/h7,10-11,13,16-18H,8-9,12,14-15H2,1-6H3.
What are the key properties of 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate has a molecular weight of 361.53 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate is sourced from PubChem (CID 91737153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).