[cyclohexyl(5-oxopentanoyl)amino] benzoate

C18H23NO4 — CID 146263815

IUPAC[cyclohexyl(5-oxopentanoyl)amino] benzoate
SMILESO=CCCCC(=O)N(OC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C18H23NO4/c20-14-8-7-13-17(21)19(16-11-5-2-6-12-16)23-18(22)15-9-3-1-4-10-15/h1,3-4,9-10,14,16H,2,5-8,11-13H2
InChIKeyVQCPUZGJYDWQDO-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.29
Rot. Bonds6

About [cyclohexyl(5-oxopentanoyl)amino] benzoate

[cyclohexyl(5-oxopentanoyl)amino] benzoate (PubChem CID 146263815) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [cyclohexyl(5-oxopentanoyl)amino] benzoate.

Molecular Properties

Compound Name[cyclohexyl(5-oxopentanoyl)amino] benzoate
PubChem CID146263815
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[cyclohexyl(5-oxopentanoyl)amino] benzoate
SMILESO=CCCCC(=O)N(OC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C18H23NO4/c20-14-8-7-13-17(21)19(16-11-5-2-6-12-16)23-18(22)15-9-3-1-4-10-15/h1,3-4,9-10,14,16H,2,5-8,11-13H2
InChIKeyVQCPUZGJYDWQDO-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(5-oxopentanoyl)amino] benzoate?
The IUPAC name of [cyclohexyl(5-oxopentanoyl)amino] benzoate (CID 146263815) is [cyclohexyl(5-oxopentanoyl)amino] benzoate.
What is the SMILES notation for [cyclohexyl(5-oxopentanoyl)amino] benzoate?
The canonical SMILES for [cyclohexyl(5-oxopentanoyl)amino] benzoate is O=CCCCC(=O)N(OC(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of [cyclohexyl(5-oxopentanoyl)amino] benzoate?
The InChIKey is VQCPUZGJYDWQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-14-8-7-13-17(21)19(16-11-5-2-6-12-16)23-18(22)15-9-3-1-4-10-15/h1,3-4,9-10,14,16H,2,5-8,11-13H2.
What are the key properties of [cyclohexyl(5-oxopentanoyl)amino] benzoate?
[cyclohexyl(5-oxopentanoyl)amino] benzoate has a molecular weight of 317.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(5-oxopentanoyl)amino] benzoate is sourced from PubChem (CID 146263815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).