4-methylpentyl 3-(butylcarbamoyl)benzoate

C18H27NO3 — CID 91737148

IUPAC4-methylpentyl 3-(butylcarbamoyl)benzoate
SMILESCCCCNC(=O)c1cccc(C(=O)OCCCC(C)C)c1
InChIInChI=1S/C18H27NO3/c1-4-5-11-19-17(20)15-9-6-10-16(13-15)18(21)22-12-7-8-14(2)3/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3,(H,19,20)
InChIKeyIXGZPTZANLUORU-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.81
Rot. Bonds9

About 4-methylpentyl 3-(butylcarbamoyl)benzoate

4-methylpentyl 3-(butylcarbamoyl)benzoate (PubChem CID 91737148) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-methylpentyl 3-(butylcarbamoyl)benzoate.

Molecular Properties

Compound Name4-methylpentyl 3-(butylcarbamoyl)benzoate
PubChem CID91737148
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-methylpentyl 3-(butylcarbamoyl)benzoate
SMILESCCCCNC(=O)c1cccc(C(=O)OCCCC(C)C)c1
InChIInChI=1S/C18H27NO3/c1-4-5-11-19-17(20)15-9-6-10-16(13-15)18(21)22-12-7-8-14(2)3/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3,(H,19,20)
InChIKeyIXGZPTZANLUORU-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91741198
undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91741784
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-(butylcarbamoyl)benzoate?
The IUPAC name of 4-methylpentyl 3-(butylcarbamoyl)benzoate (CID 91737148) is 4-methylpentyl 3-(butylcarbamoyl)benzoate.
What is the SMILES notation for 4-methylpentyl 3-(butylcarbamoyl)benzoate?
The canonical SMILES for 4-methylpentyl 3-(butylcarbamoyl)benzoate is CCCCNC(=O)c1cccc(C(=O)OCCCC(C)C)c1.
What is the InChIKey of 4-methylpentyl 3-(butylcarbamoyl)benzoate?
The InChIKey is IXGZPTZANLUORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-5-11-19-17(20)15-9-6-10-16(13-15)18(21)22-12-7-8-14(2)3/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3,(H,19,20).
What are the key properties of 4-methylpentyl 3-(butylcarbamoyl)benzoate?
4-methylpentyl 3-(butylcarbamoyl)benzoate has a molecular weight of 305.42 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-(butylcarbamoyl)benzoate is sourced from PubChem (CID 91737148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).