7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

C20H32O4 — CID 5280714

IUPAC7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18?/m0/s1
InChIKeyBGKHCLZFGPIKKU-BGEXMHJYSA-N
MW336.47 g/mol
LogP4.28
Rot. Bonds13

About 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid (PubChem CID 5280714) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
PubChem CID5280714
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18?/m0/s1
InChIKeyBGKHCLZFGPIKKU-BGEXMHJYSA-N
XLogP4.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.28
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'}

Analyze 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063
7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 162850017
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
CID 90659869
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
7-[(1R,2R)-2-[(Z,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
CID 125183280
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid (CID 5280714) is 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The InChIKey is BGKHCLZFGPIKKU-BGEXMHJYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18?/m0/s1.
What are the key properties of 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 5280714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).