2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid

C10H14O4 — CID 88761528

IUPAC2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid
SMILESO=CC=C[C@@H]1CC[C@@H](O)[C@H]1CC(=O)O
InChIInChI=1S/C10H14O4/c11-5-1-2-7-3-4-9(12)8(7)6-10(13)14/h1-2,5,7-9,12H,3-4,6H2,(H,13,14)/t7-,8+,9-/m1/s1
InChIKeyHJUMSPHFQBPRFV-HRDYMLBCSA-N
MW198.22 g/mol
LogP0.60
Rot. Bonds4

About 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid

2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid (PubChem CID 88761528) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid
PubChem CID88761528
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid
SMILESO=CC=C[C@@H]1CC[C@@H](O)[C@H]1CC(=O)O
InChIInChI=1S/C10H14O4/c11-5-1-2-7-3-4-9(12)8(7)6-10(13)14/h1-2,5,7-9,12H,3-4,6H2,(H,13,14)/t7-,8+,9-/m1/s1
InChIKeyHJUMSPHFQBPRFV-HRDYMLBCSA-N
XLogP0.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid (CID 88761528) is 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid is O=CC=C[C@@H]1CC[C@@H](O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid?
The InChIKey is HJUMSPHFQBPRFV-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H14O4/c11-5-1-2-7-3-4-9(12)8(7)6-10(13)14/h1-2,5,7-9,12H,3-4,6H2,(H,13,14)/t7-,8+,9-/m1/s1.
What are the key properties of 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid?
2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid has a molecular weight of 198.22 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid is sourced from PubChem (CID 88761528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).