3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one

C18H23NO2 — CID 135413947

IUPAC3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCCCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C18H23NO2/c1-2-3-7-10-19-13-16-17(20)11-15(12-18(16)21)14-8-5-4-6-9-14/h4-6,8-9,13,15,20H,2-3,7,10-12H2,1H3/b19-13+
InChIKeyBVCZPSHBGQYNNS-CPNJWEJPSA-N
MW285.39 g/mol
LogP4.21
Rot. Bonds6

About 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 135413947) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one
PubChem CID135413947
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCCCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C18H23NO2/c1-2-3-7-10-19-13-16-17(20)11-15(12-18(16)21)14-8-5-4-6-9-14/h4-6,8-9,13,15,20H,2-3,7,10-12H2,1H3/b19-13+
InChIKeyBVCZPSHBGQYNNS-CPNJWEJPSA-N
XLogP4.21
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one (CID 135413947) is 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one is CCCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is BVCZPSHBGQYNNS-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-3-7-10-19-13-16-17(20)11-15(12-18(16)21)14-8-5-4-6-9-14/h4-6,8-9,13,15,20H,2-3,7,10-12H2,1H3/b19-13+.
What are the key properties of 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(pentyliminomethyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135413947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).