2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H21NO3 — CID 135471455

IUPAC2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO3/c1-4-11(18-12-7-5-6-8-13(12)19)16-14(20)9-17(2,3)10-15(16)21/h5-8,19-20H,4,9-10H2,1-3H3/b18-11+
InChIKeyZPOKNVVNPXGWQP-WOJGMQOQSA-N
MW287.36 g/mol
LogP4.08
Rot. Bonds3

About 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135471455) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135471455
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO3/c1-4-11(18-12-7-5-6-8-13(12)19)16-14(20)9-17(2,3)10-15(16)21/h5-8,19-20H,4,9-10H2,1-3H3/b18-11+
InChIKeyZPOKNVVNPXGWQP-WOJGMQOQSA-N
XLogP4.08
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135471455) is 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC/C(=N\c1ccccc1O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZPOKNVVNPXGWQP-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-11(18-12-7-5-6-8-13(12)19)16-14(20)9-17(2,3)10-15(16)21/h5-8,19-20H,4,9-10H2,1-3H3/b18-11+.
What are the key properties of 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-ethyl-N-(2-hydroxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135471455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).