2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid

C12H18O7S — CID 90840088

IUPAC2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid
SMILESCC(C=CCC1C(=O)CCC1CC(=O)O)OS(=O)(=O)O
InChIInChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)
InChIKeyXOANNBHPTKIFSM-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.21
Rot. Bonds7

About 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid

2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid (PubChem CID 90840088) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid
PubChem CID90840088
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid
SMILESCC(C=CCC1C(=O)CCC1CC(=O)O)OS(=O)(=O)O
InChIInChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)
InChIKeyXOANNBHPTKIFSM-UHFFFAOYSA-N
XLogP1.21
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid (CID 90840088) is 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid is CC(C=CCC1C(=O)CCC1CC(=O)O)OS(=O)(=O)O.
What is the InChIKey of 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid?
The InChIKey is XOANNBHPTKIFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid?
2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid has a molecular weight of 306.34 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid is sourced from PubChem (CID 90840088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).