5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one

C15H22O3 — CID 163045523

IUPAC5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
SMILESCC1=CCC(C2(C)OC(C)(C)C(O)=CC2=O)CC1
InChIInChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)9-12(16)14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3
InChIKeyNRWKFRODGGXAPD-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.31
Rot. Bonds1

About 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one

5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one (PubChem CID 163045523) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one.

Molecular Properties

Compound Name5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
PubChem CID163045523
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
SMILESCC1=CCC(C2(C)OC(C)(C)C(O)=CC2=O)CC1
InChIInChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)9-12(16)14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3
InChIKeyNRWKFRODGGXAPD-UHFFFAOYSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one
CID 10998207
(4R,6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-ol
CID 101162781
1-[2,5-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-3H-furan-4-yl]ethanone
CID 10633477
methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropane-1-carboxylate
CID 101343434
(1S,3E,7E,11R)-4,8,15,15-tetramethyl-12-methylidenebicyclo[9.3.1]pentadeca-3,7-diene
CID 15939522
sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
CID 90486303
(3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one
CID 102285223
4-hydroxy-2-methyl-2-(4-methylcyclohex-3-en-1-yl)-3H-1-benzofuran-7-carbaldehyde
CID 19028266
4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde
CID 10401039
(1R,11R,12R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol
CID 91458889
2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene
CID 59481100
ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
CID 126965212

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one?
The IUPAC name of 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one (CID 163045523) is 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one.
What is the SMILES notation for 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one?
The canonical SMILES for 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one is CC1=CCC(C2(C)OC(C)(C)C(O)=CC2=O)CC1.
What is the InChIKey of 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one?
The InChIKey is NRWKFRODGGXAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)9-12(16)14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3.
What are the key properties of 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one?
5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one has a molecular weight of 250.34 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one is sourced from PubChem (CID 163045523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).