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

C7H8O3 — CID 134912110

IUPAC3-deuterio-4-methoxy-6-methylpyran-2-one
SMILES[2H]c1c(OC)cc(C)oc1=O
InChIInChI=1S/C7H8O3/c1-5-3-6(9-2)4-7(8)10-5/h3-4H,1-2H3/i4D
InChIKeyMTZAUZNQAMNFME-QYKNYGDISA-N
MW141.14 g/mol
LogP0.96
Rot. Bonds1

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

3-deuterio-4-methoxy-6-methylpyran-2-one (PubChem CID 134912110) has the molecular formula C7H8O3 and a molecular weight of 141.14 g/mol. Its IUPAC name is 3-deuterio-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-deuterio-4-methoxy-6-methylpyran-2-one
PubChem CID134912110
Molecular FormulaC7H8O3
Molecular Weight141.14 g/mol
Exact Mass141.05
IUPAC Name3-deuterio-4-methoxy-6-methylpyran-2-one
SMILES[2H]c1c(OC)cc(C)oc1=O
InChIInChI=1S/C7H8O3/c1-5-3-6(9-2)4-7(8)10-5/h3-4H,1-2H3/i4D
InChIKeyMTZAUZNQAMNFME-QYKNYGDISA-N
XLogP0.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.14
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Hydroxy-6-methyl-2-pyrone
CID 54675757
Methyltriacetolactone
CID 12651
Ethyl (2E)-3-ethoxy-2-butenoate
CID 5354173
2,2,6-Trimethyl-4H-1,3-dioxin-4-one
CID 79368
methyl (2E)-3-methoxybut-2-enoate
CID 5357209
4-Bromo-6-methyl-2H-pyran-2-one
CID 11286939
Triacetate lactone oxoanion
CID 25201324
Ethyl 3-methoxy-2-butenoate
CID 6382292
(e)-4-Hydroxy-6-propenyl-2-pyrone
CID 54733183
6-[(E)-prop-1-enyl]-pyran-2-one
CID 24972239
2-Butenoic acid, 3-ethoxy-, ethyl ester
CID 79137
2-Butenoic acid, 3-methoxy-, methyl ester
CID 252034

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 3-deuterio-4-methoxy-6-methylpyran-2-one (CID 134912110) is 3-deuterio-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 3-deuterio-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 3-deuterio-4-methoxy-6-methylpyran-2-one is [2H]c1c(OC)cc(C)oc1=O.
What is the InChIKey of 3-deuterio-4-methoxy-6-methylpyran-2-one?
The InChIKey is MTZAUZNQAMNFME-QYKNYGDISA-N. The full InChI is InChI=1S/C7H8O3/c1-5-3-6(9-2)4-7(8)10-5/h3-4H,1-2H3/i4D.
What are the key properties of 3-deuterio-4-methoxy-6-methylpyran-2-one?
3-deuterio-4-methoxy-6-methylpyran-2-one has a molecular weight of 141.14 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 134912110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).