2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one

C15H22O4 — CID 139588105

IUPAC2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one
SMILESCOc1oc(C(=O)CCCC(C)C)c(C)c(=O)c1C
InChIInChI=1S/C15H22O4/c1-9(2)7-6-8-12(16)14-10(3)13(17)11(4)15(18-5)19-14/h9H,6-8H2,1-5H3
InChIKeyYZGDHGODNYXGIN-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.27
Rot. Bonds6

About 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one

2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one (PubChem CID 139588105) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one
PubChem CID139588105
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one
SMILESCOc1oc(C(=O)CCCC(C)C)c(C)c(=O)c1C
InChIInChI=1S/C15H22O4/c1-9(2)7-6-8-12(16)14-10(3)13(17)11(4)15(18-5)19-14/h9H,6-8H2,1-5H3
InChIKeyYZGDHGODNYXGIN-UHFFFAOYSA-N
XLogP3.27
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one (CID 139588105) is 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one is COc1oc(C(=O)CCCC(C)C)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one?
The InChIKey is YZGDHGODNYXGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)7-6-8-12(16)14-10(3)13(17)11(4)15(18-5)19-14/h9H,6-8H2,1-5H3.
What are the key properties of 2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one?
2-methoxy-3,5-dimethyl-6-(5-methylhexanoyl)pyran-4-one has a molecular weight of 266.34 g/mol, XLogP of 3.27, 6 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-(5-methylhexanoyl)pyran-4-one is sourced from PubChem (CID 139588105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).