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

C13H18O3 — CID 163194194

IUPAC4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one
SMILESCC[C@@H](C)/C=C/c1oc(=O)cc(OC)c1C
InChIInChI=1S/C13H18O3/c1-5-9(2)6-7-11-10(3)12(15-4)8-13(14)16-11/h6-9H,5H2,1-4H3/b7-6+/t9-/m1/s1
InChIKeyKTXOHEGYWWVREA-XCODYQFDSA-N
MW222.28 g/mol
LogP3.02
Rot. Bonds4

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

4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one (PubChem CID 163194194) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one
PubChem CID163194194
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one
SMILESCC[C@@H](C)/C=C/c1oc(=O)cc(OC)c1C
InChIInChI=1S/C13H18O3/c1-5-9(2)6-7-11-10(3)12(15-4)8-13(14)16-11/h6-9H,5H2,1-4H3/b7-6+/t9-/m1/s1
InChIKeyKTXOHEGYWWVREA-XCODYQFDSA-N
XLogP3.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one?
The IUPAC name of 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one (CID 163194194) is 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one?
The canonical SMILES for 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one is CC[C@@H](C)/C=C/c1oc(=O)cc(OC)c1C.
What is the InChIKey of 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one?
The InChIKey is KTXOHEGYWWVREA-XCODYQFDSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-9(2)6-7-11-10(3)12(15-4)8-13(14)16-11/h6-9H,5H2,1-4H3/b7-6+/t9-/m1/s1.
What are the key properties of 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one?
4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one has a molecular weight of 222.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one is sourced from PubChem (CID 163194194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).