methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate

C12H16O5 — CID 139590085

IUPACmethyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate
SMILESCOC(=O)CCCc1c(OC)cc(=O)oc1C
InChIInChI=1S/C12H16O5/c1-8-9(5-4-6-11(13)16-3)10(15-2)7-12(14)17-8/h7H,4-6H2,1-3H3
InChIKeyNKTLEOWEOOHFNG-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.45
Rot. Bonds5

About methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate

methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate (PubChem CID 139590085) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate
PubChem CID139590085
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate
SMILESCOC(=O)CCCc1c(OC)cc(=O)oc1C
InChIInChI=1S/C12H16O5/c1-8-9(5-4-6-11(13)16-3)10(15-2)7-12(14)17-8/h7H,4-6H2,1-3H3
InChIKeyNKTLEOWEOOHFNG-UHFFFAOYSA-N
XLogP1.45
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
6-Hexyl-4-methylpyran-2-one
CID 11183167
4-Methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
CID 146684006
Daldiniapyrone
CID 10912069
5-butyl-4-methoxy-6-methyl-2H-pyran-2-one
CID 102367319
4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
Delitpyrone D
CID 139588657
Nocapyrone I
CID 71604595
4-Methoxy-6-pentyl-2H-pyran-2-one
CID 13866618
6-Heptyl-4-methoxy-3-methylpyran-2-one
CID 146684005
Sedanonic acid lactone
CID 10932278

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate?
The IUPAC name of methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate (CID 139590085) is methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate.
What is the SMILES notation for methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate?
The canonical SMILES for methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate is COC(=O)CCCc1c(OC)cc(=O)oc1C.
What is the InChIKey of methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate?
The InChIKey is NKTLEOWEOOHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8-9(5-4-6-11(13)16-3)10(15-2)7-12(14)17-8/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate?
methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate has a molecular weight of 240.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate is sourced from PubChem (CID 139590085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).