2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one

C16H24O4 — CID 162953494

IUPAC2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one
SMILESCOc1oc(CCCC[C@@H](C)C(C)=O)c(C)c(=O)c1C
InChIInChI=1S/C16H24O4/c1-10(13(4)17)8-6-7-9-14-11(2)15(18)12(3)16(19-5)20-14/h10H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyZBDQPXCCRTUSGA-SNVBAGLBSA-N
MW280.36 g/mol
LogP3.20
Rot. Bonds7

About 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one

2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one (PubChem CID 162953494) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one
PubChem CID162953494
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one
SMILESCOc1oc(CCCC[C@@H](C)C(C)=O)c(C)c(=O)c1C
InChIInChI=1S/C16H24O4/c1-10(13(4)17)8-6-7-9-14-11(2)15(18)12(3)16(19-5)20-14/h10H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyZBDQPXCCRTUSGA-SNVBAGLBSA-N
XLogP3.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one (CID 162953494) is 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one is COc1oc(CCCC[C@@H](C)C(C)=O)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one?
The InChIKey is ZBDQPXCCRTUSGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(13(4)17)8-6-7-9-14-11(2)15(18)12(3)16(19-5)20-14/h10H,6-9H2,1-5H3/t10-/m1/s1.
What are the key properties of 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one?
2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one has a molecular weight of 280.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one is sourced from PubChem (CID 162953494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).