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

C20H27NO2 — CID 135422505

IUPAC2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCCCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C20H27NO2/c1-2-3-4-5-9-12-21-15-18-19(22)13-17(14-20(18)23)16-10-7-6-8-11-16/h6-8,10-11,15,17,22H,2-5,9,12-14H2,1H3/b21-15+
InChIKeyYKHMGBRCEHSTSC-RCCKNPSSSA-N
MW313.44 g/mol
LogP4.99
Rot. Bonds8

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

2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135422505) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135422505
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCCCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C20H27NO2/c1-2-3-4-5-9-12-21-15-18-19(22)13-17(14-20(18)23)16-10-7-6-8-11-16/h6-8,10-11,15,17,22H,2-5,9,12-14H2,1H3/b21-15+
InChIKeyYKHMGBRCEHSTSC-RCCKNPSSSA-N
XLogP4.99
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.99
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 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135422505) is 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCCCCCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is YKHMGBRCEHSTSC-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-3-4-5-9-12-21-15-18-19(22)13-17(14-20(18)23)16-10-7-6-8-11-16/h6-8,10-11,15,17,22H,2-5,9,12-14H2,1H3/b21-15+.
What are the key properties of 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 313.44 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135422505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).