1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone

C9H12O3 — CID 159393916

IUPAC1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone
SMILESCOCC1=CC=C(C(C)=O)OC1
InChIInChI=1S/C9H12O3/c1-7(10)9-4-3-8(5-11-2)6-12-9/h3-4H,5-6H2,1-2H3
InChIKeyLMLXBZSLVTXNFU-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds3

About 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone

1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone (PubChem CID 159393916) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone
PubChem CID159393916
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone
SMILESCOCC1=CC=C(C(C)=O)OC1
InChIInChI=1S/C9H12O3/c1-7(10)9-4-3-8(5-11-2)6-12-9/h3-4H,5-6H2,1-2H3
InChIKeyLMLXBZSLVTXNFU-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Acetyl-3-methylpyran-2-one
CID 10080571
6-Acetyl-4-methoxy-3-methylpyran-2-one
CID 15172623
Nigrosporapyrone D
CID 42611989
Fusarilactone B
CID 139584208
7,9-Dihydroxy-3-methylcyclohepta[c]pyran-6(1H)-one
CID 136631898
1-[(3E)-2-fluoropenta-1,3-dien-3-yl]oxy-4-methylpent-3-en-2-one
CID 117611428
1-(2-Fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one
CID 123601012
5-(Cyclohexa-1,5-dien-1-ylmethoxy)-2-(fluoromethyl)pyran-4-one
CID 144109233
(4E)-2-ethoxy-4-ethylidenecyclohexa-2,5-dien-1-one
CID 135080860
2H-cyclohepta[b]pyran-7-one
CID 14935104
2,6-Dimethoxy-4-methylidenecyclohexa-2,5-dien-1-one
CID 13229517
Ethyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 14516659

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone?
The IUPAC name of 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone (CID 159393916) is 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone.
What is the SMILES notation for 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone?
The canonical SMILES for 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone is COCC1=CC=C(C(C)=O)OC1.
What is the InChIKey of 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone?
The InChIKey is LMLXBZSLVTXNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(10)9-4-3-8(5-11-2)6-12-9/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone?
1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone has a molecular weight of 168.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-2H-pyran-6-yl]ethanone is sourced from PubChem (CID 159393916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).