4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one

C14H20O3 — CID 139585596

IUPAC4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one
SMILESCCC(C)/C=C/c1oc(=O)c(C)c(OC)c1C
InChIInChI=1S/C14H20O3/c1-6-9(2)7-8-12-10(3)13(16-5)11(4)14(15)17-12/h7-9H,6H2,1-5H3/b8-7+
InChIKeyLEOSHPKVZGISFK-BQYQJAHWSA-N
MW236.31 g/mol
LogP3.32
Rot. Bonds4

About 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one

4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one (PubChem CID 139585596) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one
PubChem CID139585596
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one
SMILESCCC(C)/C=C/c1oc(=O)c(C)c(OC)c1C
InChIInChI=1S/C14H20O3/c1-6-9(2)7-8-12-10(3)13(16-5)11(4)14(15)17-12/h7-9H,6H2,1-5H3/b8-7+
InChIKeyLEOSHPKVZGISFK-BQYQJAHWSA-N
XLogP3.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one?
The IUPAC name of 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one (CID 139585596) is 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one?
The canonical SMILES for 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one is CCC(C)/C=C/c1oc(=O)c(C)c(OC)c1C.
What is the InChIKey of 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one?
The InChIKey is LEOSHPKVZGISFK-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20O3/c1-6-9(2)7-8-12-10(3)13(16-5)11(4)14(15)17-12/h7-9H,6H2,1-5H3/b8-7+.
What are the key properties of 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one?
4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one has a molecular weight of 236.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-1-enyl]pyran-2-one is sourced from PubChem (CID 139585596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).