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

C20H25NO3 — CID 135442472

IUPAC3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
SMILESC=CCON=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
InChIKeyPKGUSJOXEDZVGS-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.47
Rot. Bonds5

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

3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 135442472) 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-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
PubChem CID135442472
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
SMILESC=CCON=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
InChIKeyPKGUSJOXEDZVGS-UHFFFAOYSA-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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Related Compounds

3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]cyclohex-2-en-1-one
CID 135700377
3-hydroxy-5,5-dimethyl-2-(C-phenyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
CID 173460982
1-(3-methylphenyl)-N-prop-2-enoxypropan-1-imine
CID 173346929
2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile
CID 173352015
N-but-2-enoxy-1-(3-methylphenyl)ethanimine
CID 173323571
4,4-diethyl-3-(3-methylphenyl)piperidine-2,6-dione
CID 79437017
(E)-1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-prop-2-enoxyethanimine
CID 93116618
4-methyl-3-(3-methylphenyl)-4-(2-methylpropyl)piperidine-2,6-dione
CID 79437320
(4R)-5,5-dimethyl-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188502
(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-prop-2-enoxyethanimine
CID 7493194
3,3-dimethyl-2-(3-methylphenyl)oxetane
CID 143264180
2,2-diethyl-3-(3-methylphenyl)cyclobutan-1-one
CID 81416308

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one (CID 135442472) is 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(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-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one is C=CCON=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-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is PKGUSJOXEDZVGS-UHFFFAOYSA-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.
What are the key properties of 3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-4-(3-methylphenyl)-2-(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-(C-methyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135442472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).