7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

C20H34O5 — CID 5353401

IUPAC7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+
InChIKeyGMVPRGQOIOIIMI-OUKQBFOZSA-N
MW354.49 g/mol
LogP3.48
Rot. Bonds13

About 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 5353401) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID5353401
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+
InChIKeyGMVPRGQOIOIIMI-OUKQBFOZSA-N
XLogP3.48
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.48
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 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 5353401) is 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid is CCCCCC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is GMVPRGQOIOIIMI-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+.
What are the key properties of 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 5353401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).