2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one

C13H20O4 — CID 57247500

IUPAC2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one
SMILESO=C1CC(O)C=C1CC=CCCCC(O)CO
InChIInChI=1S/C13H20O4/c14-9-11(15)6-4-2-1-3-5-10-7-12(16)8-13(10)17/h1,3,7,11-12,14-16H,2,4-6,8-9H2
InChIKeyFOBINALFELGVDE-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.72
Rot. Bonds7

About 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one

2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one (PubChem CID 57247500) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one
PubChem CID57247500
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one
SMILESO=C1CC(O)C=C1CC=CCCCC(O)CO
InChIInChI=1S/C13H20O4/c14-9-11(15)6-4-2-1-3-5-10-7-12(16)8-13(10)17/h1,3,7,11-12,14-16H,2,4-6,8-9H2
InChIKeyFOBINALFELGVDE-UHFFFAOYSA-N
XLogP0.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one (CID 57247500) is 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one is O=C1CC(O)C=C1CC=CCCCC(O)CO.
What is the InChIKey of 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one?
The InChIKey is FOBINALFELGVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c14-9-11(15)6-4-2-1-3-5-10-7-12(16)8-13(10)17/h1,3,7,11-12,14-16H,2,4-6,8-9H2.
What are the key properties of 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one?
2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydroxyoct-2-enyl)-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 57247500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).