methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate

C7H8O4 — CID 134862978

IUPACmethyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C=CC(=O)C1
InChIInChI=1S/C7H8O4/c1-11-6(9)7(10)3-2-5(8)4-7/h2-3,10H,4H2,1H3/t7-/m1/s1
InChIKeyITKABLCKESJKNX-SSDOTTSWSA-N
MW156.14 g/mol
LogP-0.58
Rot. Bonds1

About methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate

methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 134862978) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID134862978
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namemethyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C=CC(=O)C1
InChIInChI=1S/C7H8O4/c1-11-6(9)7(10)3-2-5(8)4-7/h2-3,10H,4H2,1H3/t7-/m1/s1
InChIKeyITKABLCKESJKNX-SSDOTTSWSA-N
XLogP-0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate (CID 134862978) is methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)[C@@]1(O)C=CC(=O)C1.
What is the InChIKey of methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is ITKABLCKESJKNX-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H8O4/c1-11-6(9)7(10)3-2-5(8)4-7/h2-3,10H,4H2,1H3/t7-/m1/s1.
What are the key properties of methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate?
methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 156.14 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 134862978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).