4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one

C16H22O3 — CID 54714373

IUPAC4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one
SMILESCC1=C(Cc2c(O)cc(C)oc2=O)C(C)(C)CCC1
InChIInChI=1S/C16H22O3/c1-10-6-5-7-16(3,4)13(10)9-12-14(17)8-11(2)19-15(12)18/h8,17H,5-7,9H2,1-4H3
InChIKeyPXBYPCAXAUIBSE-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.72
Rot. Bonds2

About 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one

4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one (PubChem CID 54714373) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one
PubChem CID54714373
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one
SMILESCC1=C(Cc2c(O)cc(C)oc2=O)C(C)(C)CCC1
InChIInChI=1S/C16H22O3/c1-10-6-5-7-16(3,4)13(10)9-12-14(17)8-11(2)19-15(12)18/h8,17H,5-7,9H2,1-4H3
InChIKeyPXBYPCAXAUIBSE-UHFFFAOYSA-N
XLogP3.72
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one (CID 54714373) is 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one is CC1=C(Cc2c(O)cc(C)oc2=O)C(C)(C)CCC1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one?
The InChIKey is PXBYPCAXAUIBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-6-5-7-16(3,4)13(10)9-12-14(17)8-11(2)19-15(12)18/h8,17H,5-7,9H2,1-4H3.
What are the key properties of 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyran-2-one is sourced from PubChem (CID 54714373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).