6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one

C14H22O4 — CID 72947856

IUPAC6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(CCCCC(C)(C)O)oc(=O)c1C
InChIInChI=1S/C14H22O4/c1-10-12(17-4)9-11(18-13(10)15)7-5-6-8-14(2,3)16/h9,16H,5-8H2,1-4H3
InChIKeyIYROPNSRVNRQKE-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.44
Rot. Bonds6

About 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one

6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one (PubChem CID 72947856) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one
PubChem CID72947856
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(CCCCC(C)(C)O)oc(=O)c1C
InChIInChI=1S/C14H22O4/c1-10-12(17-4)9-11(18-13(10)15)7-5-6-8-14(2,3)16/h9,16H,5-8H2,1-4H3
InChIKeyIYROPNSRVNRQKE-UHFFFAOYSA-N
XLogP2.44
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Violapyrone B
CID 71607042
Violapyrone A
CID 72947654
Violapyrone E
CID 72947854
Violapyrone F
CID 72947855
Presuficidin B
CID 71607046
4-Hydroxy-6-(3-hydroxy-3-methylundecyl)-3,5-dimethylpyran-2-one
CID 54734323
4-hydroxy-6-[(3R)-3-hydroxy-3-methylundecyl]-3,5-dimethylpyran-2-one
CID 54734324
Alternapyrone
CID 57467994
6-Heptyl-4-methoxy-3-methylpyran-2-one
CID 146684005
4-Methoxy-3-methyl-6-(5-methylhexyl)pyran-2-one
CID 146684007
CID 146684008
CID 146684008
4-Hydroxy-6-(11-methyldodecyl)-pyran-2-one
CID 91825620

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one (CID 72947856) is 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one is COc1cc(CCCCC(C)(C)O)oc(=O)c1C.
What is the InChIKey of 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one?
The InChIKey is IYROPNSRVNRQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-12(17-4)9-11(18-13(10)15)7-5-6-8-14(2,3)16/h9,16H,5-8H2,1-4H3.
What are the key properties of 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one?
6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one has a molecular weight of 254.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 72947856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).