3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one

C20H25NO3 — CID 135700377

IUPAC3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one
SMILESC=CCO/N=C(\C)C1=C(O)C(c2cccc(C)c2)C(C)(C)CC1=O
InChIInChI=1S/C20H25NO3/c1-6-10-24-21-14(3)17-16(22)12-20(4,5)18(19(17)23)15-9-7-8-13(2)11-15/h6-9,11,18,23H,1,10,12H2,2-5H3/b21-14+
InChIKeyPKGUSJOXEDZVGS-KGENOOAVSA-N
MW327.42 g/mol
LogP4.47
Rot. Bonds5

About 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 135700377) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one
PubChem CID135700377
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one
SMILESC=CCO/N=C(\C)C1=C(O)C(c2cccc(C)c2)C(C)(C)CC1=O
InChIInChI=1S/C20H25NO3/c1-6-10-24-21-14(3)17-16(22)12-20(4,5)18(19(17)23)15-9-7-8-13(2)11-15/h6-9,11,18,23H,1,10,12H2,2-5H3/b21-14+
InChIKeyPKGUSJOXEDZVGS-KGENOOAVSA-N
XLogP4.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one (CID 135700377) is 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one is C=CCO/N=C(\C)C1=C(O)C(c2cccc(C)c2)C(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is PKGUSJOXEDZVGS-KGENOOAVSA-N. The full InChI is InChI=1S/C20H25NO3/c1-6-10-24-21-14(3)17-16(22)12-20(4,5)18(19(17)23)15-9-7-8-13(2)11-15/h6-9,11,18,23H,1,10,12H2,2-5H3/b21-14+.
What are the key properties of 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 327.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135700377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).