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

C15H22O3 — CID 71439784

IUPAC4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
SMILESCC1=CCC(C2(C)OC(C)(C)C=C(O)C2=O)CC1
InChIInChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)12(16)9-14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3
InChIKeyPJAFLZZGMARGGY-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.31
Rot. Bonds1

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

4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one (PubChem CID 71439784) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one.

Molecular Properties

Compound Name4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
PubChem CID71439784
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
SMILESCC1=CCC(C2(C)OC(C)(C)C=C(O)C2=O)CC1
InChIInChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)12(16)9-14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3
InChIKeyPJAFLZZGMARGGY-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

3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 44349512
(2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one
CID 21778693
3-Hydroxy-2-(6-isopropenyl-3-methyl-cyclohex-2-en-1-yl)-5-pentyl-1,4-benzoquinone
CID 21120678
3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 126249
3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 11267517
5-butyl-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
CID 118465228
5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
CID 135244429
2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 135244516
2-[(1S,6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 156203649
3-hydroxy-2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 177114659
(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one
CID 15653878

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one?
The IUPAC name of 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one (CID 71439784) is 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one.
What is the SMILES notation for 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one?
The canonical SMILES for 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one is CC1=CCC(C2(C)OC(C)(C)C=C(O)C2=O)CC1.
What is the InChIKey of 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one?
The InChIKey is PJAFLZZGMARGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)12(16)9-14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3.
What are the key properties of 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one?
4-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 4-hydroxy-2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one is sourced from PubChem (CID 71439784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).