3-acetyl-6-methoxy-4-methylpyran-2-one

C9H10O4 — CID 12742399

IUPAC3-acetyl-6-methoxy-4-methylpyran-2-one
SMILESCOc1cc(C)c(C(C)=O)c(=O)o1
InChIInChI=1S/C9H10O4/c1-5-4-7(12-3)13-9(11)8(5)6(2)10/h4H,1-3H3
InChIKeyWLMSGEFVSRXJRS-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.16
Rot. Bonds2

About 3-acetyl-6-methoxy-4-methylpyran-2-one

3-acetyl-6-methoxy-4-methylpyran-2-one (PubChem CID 12742399) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-acetyl-6-methoxy-4-methylpyran-2-one.

Molecular Properties

Compound Name3-acetyl-6-methoxy-4-methylpyran-2-one
PubChem CID12742399
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-acetyl-6-methoxy-4-methylpyran-2-one
SMILESCOc1cc(C)c(C(C)=O)c(=O)o1
InChIInChI=1S/C9H10O4/c1-5-4-7(12-3)13-9(11)8(5)6(2)10/h4H,1-3H3
InChIKeyWLMSGEFVSRXJRS-UHFFFAOYSA-N
XLogP1.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54678494
3,5-Diacetyl-2,6-dihydroxy-4h-pyran-4-one
CID 135465969
Dehydroacetic acid sodium salt
CID 23681141
4H,5H-Pyrano(4,3-b)pyran-4,5-dione, 2,7-dimethyl-
CID 214454
Sodium dehydroacetate monohydrate
CID 23692662
5-Acetyl-6-methoxy-4-methylpyran-2-one
CID 12742398
3-Acetyl-6-methyl-2-oxo-2h-pyran
CID 45085924
3-Acetyl-4-methoxy-6-methyl-2H-pyran-2-one
CID 12403239
3-Acetyl-4,6-diethoxypyran-2-one
CID 85609280
Methyl 3,3-dimethoxy-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 101550612
Methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate
CID 135745737
Methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate
CID 136852819

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methoxy-4-methylpyran-2-one?
The IUPAC name of 3-acetyl-6-methoxy-4-methylpyran-2-one (CID 12742399) is 3-acetyl-6-methoxy-4-methylpyran-2-one.
What is the SMILES notation for 3-acetyl-6-methoxy-4-methylpyran-2-one?
The canonical SMILES for 3-acetyl-6-methoxy-4-methylpyran-2-one is COc1cc(C)c(C(C)=O)c(=O)o1.
What is the InChIKey of 3-acetyl-6-methoxy-4-methylpyran-2-one?
The InChIKey is WLMSGEFVSRXJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-4-7(12-3)13-9(11)8(5)6(2)10/h4H,1-3H3.
What are the key properties of 3-acetyl-6-methoxy-4-methylpyran-2-one?
3-acetyl-6-methoxy-4-methylpyran-2-one has a molecular weight of 182.17 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methoxy-4-methylpyran-2-one is sourced from PubChem (CID 12742399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).