2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid

C20H34O4 — CID 57025106

IUPAC2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCCCCC1=CCC(=O)[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-8-11-16-14-15-18(21)17(16)12-9-7-10-13-19(22)20(23)24/h14,17,19,22H,2-13,15H2,1H3,(H,23,24)/t17-,19?/m1/s1
InChIKeyAZCCOEBXHDVBSI-DUSLRRAJSA-N
MW338.49 g/mol
LogP4.65
Rot. Bonds14

About 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid

2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 57025106) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid
PubChem CID57025106
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCCCCC1=CCC(=O)[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-8-11-16-14-15-18(21)17(16)12-9-7-10-13-19(22)20(23)24/h14,17,19,22H,2-13,15H2,1H3,(H,23,24)/t17-,19?/m1/s1
InChIKeyAZCCOEBXHDVBSI-DUSLRRAJSA-N
XLogP4.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.65
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 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 57025106) is 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid is CCCCCCCCC1=CCC(=O)[C@@H]1CCCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is AZCCOEBXHDVBSI-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-6-8-11-16-14-15-18(21)17(16)12-9-7-10-13-19(22)20(23)24/h14,17,19,22H,2-13,15H2,1H3,(H,23,24)/t17-,19?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?
2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 338.49 g/mol, XLogP of 4.65, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 57025106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).