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

C9H12O4 — CID 100917858

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

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

methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 100917858) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID100917858
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)CC(=O)C=CO1
InChIInChI=1S/C9H12O4/c1-3-9(8(11)12-2)6-7(10)4-5-13-9/h4-5H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyHPWAYNVNQMIIGR-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate (CID 100917858) is methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate is CC[C@@]1(C(=O)OC)CC(=O)C=CO1.
What is the InChIKey of methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is HPWAYNVNQMIIGR-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O4/c1-3-9(8(11)12-2)6-7(10)4-5-13-9/h4-5H,3,6H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate?
methyl (2S)-2-ethyl-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 methyl (2S)-2-ethyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 100917858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).