7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid

C12H16O4 — CID 68854860

IUPAC7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1C(=O)C=CC1O
InChIInChI=1S/C12H16O4/c13-10-7-8-11(14)9(10)5-3-1-2-4-6-12(15)16/h1,3,7-10,13H,2,4-6H2,(H,15,16)
InChIKeyZBKAPEADTXFMSB-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds6

About 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid

7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid (PubChem CID 68854860) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid.

Molecular Properties

Compound Name7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid
PubChem CID68854860
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1C(=O)C=CC1O
InChIInChI=1S/C12H16O4/c13-10-7-8-11(14)9(10)5-3-1-2-4-6-12(15)16/h1,3,7-10,13H,2,4-6H2,(H,15,16)
InChIKeyZBKAPEADTXFMSB-UHFFFAOYSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid?
The IUPAC name of 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid (CID 68854860) is 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid.
What is the SMILES notation for 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid?
The canonical SMILES for 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid is O=C(O)CCCC=CCC1C(=O)C=CC1O.
What is the InChIKey of 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid?
The InChIKey is ZBKAPEADTXFMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-10-7-8-11(14)9(10)5-3-1-2-4-6-12(15)16/h1,3,7-10,13H,2,4-6H2,(H,15,16).
What are the key properties of 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid?
7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid is sourced from PubChem (CID 68854860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).