ethyl 2-methyl-4H-pyran-3-carboxylate

C9H12O3 — CID 141394190

IUPACethyl 2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC=CC1
InChIInChI=1S/C9H12O3/c1-3-11-9(10)8-5-4-6-12-7(8)2/h4,6H,3,5H2,1-2H3
InChIKeyZUPNWWRLPQJAAJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.76
Rot. Bonds2

About ethyl 2-methyl-4H-pyran-3-carboxylate

ethyl 2-methyl-4H-pyran-3-carboxylate (PubChem CID 141394190) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4H-pyran-3-carboxylate
PubChem CID141394190
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC=CC1
InChIInChI=1S/C9H12O3/c1-3-11-9(10)8-5-4-6-12-7(8)2/h4,6H,3,5H2,1-2H3
InChIKeyZUPNWWRLPQJAAJ-UHFFFAOYSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896
Nocapyrone E
CID 53345949
Methyl cyclohexa-1,4-diene-1-carboxylate
CID 297201
2-(Acetoxymethyl)-1,4-benzoquinone
CID 148390
2-ethyl-7-methyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431112
4-Methyl-6-propylpyran-2-one
CID 76315502
6-But-2-en-2-yl-4-methoxy-3-methylpyran-2-one
CID 185885
3-Ethyl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 71425313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4H-pyran-3-carboxylate (CID 141394190) is ethyl 2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC=CC1.
What is the InChIKey of ethyl 2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ZUPNWWRLPQJAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-11-9(10)8-5-4-6-12-7(8)2/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-methyl-4H-pyran-3-carboxylate?
ethyl 2-methyl-4H-pyran-3-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 141394190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).