ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate

C9H12O4 — CID 11805408

IUPACethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@]1(C)CC(=O)C=CO1
InChIInChI=1S/C9H12O4/c1-3-12-8(11)9(2)6-7(10)4-5-13-9/h4-5H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyNHLRCCGSQOIUOW-VIFPVBQESA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds2

About ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate

ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 11805408) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID11805408
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@]1(C)CC(=O)C=CO1
InChIInChI=1S/C9H12O4/c1-3-12-8(11)9(2)6-7(10)4-5-13-9/h4-5H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyNHLRCCGSQOIUOW-VIFPVBQESA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-Pyran-2-carboxylic acid, 3,4-dihydro-2-methyl-4-oxo-, ethyl ester
CID 10176409
2,2-diethyl 4-oxo-3,4-dihydro-2H-pyran-2,2-dicarboxylate
CID 12291014
Methyl 2-Methyl-4-oxo-3,4-dihydro-2H-pyran-2-carboxylate
CID 11435183
[(2R,3R)-3-acetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 11031606
[(2R,3S)-3-acetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 14308130
methyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 92019696
tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 134948159
ethyl (2R)-4-oxo-2-propan-2-yl-3H-pyran-2-carboxylate
CID 100917859
ethyl 4-oxo-2-propan-2-yl-3H-pyran-2-carboxylate
CID 9815729
n-butyl 3,4-dihydro-4-oxo-2H-pyran-2-carboxylate
CID 13551501
Tert-butyl 2-(3-oxofuran-2-yl)acetate
CID 17968326
butyl 2,3-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 21715466

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate (CID 11805408) is ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate is CCOC(=O)[C@]1(C)CC(=O)C=CO1.
What is the InChIKey of ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is NHLRCCGSQOIUOW-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O4/c1-3-12-8(11)9(2)6-7(10)4-5-13-9/h4-5H,3,6H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11805408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).