trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid

C7H8O5 — CID 36691034

IUPACtrans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@@H](C(=O)O)C1
InChIInChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyCJSMOECOKYPHSC-WHFBIAKZSA-N
MW172.14 g/mol
LogP-0.25
Rot. Bonds2

About trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid

trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid (PubChem CID 36691034) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid
PubChem CID36691034
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Nametrans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@@H](C(=O)O)C1
InChIInChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyCJSMOECOKYPHSC-WHFBIAKZSA-N
XLogP-0.25
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid?
The IUPAC name of trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid (CID 36691034) is trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid.
What is the SMILES notation for trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid?
The canonical SMILES for trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid is O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid?
The InChIKey is CJSMOECOKYPHSC-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1.
What are the key properties of trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid?
trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-4-oxocyclopentane-1,2-dicarboxylic acid is sourced from PubChem (CID 36691034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).