7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C20H30O5 — CID 70405941

IUPAC7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)C=CC1C=CC(=O)C1C(O)C=CCCCC(=O)O
InChIInChI=1S/C20H30O5/c1-2-3-5-8-16(21)13-11-15-12-14-18(23)20(15)17(22)9-6-4-7-10-19(24)25/h6,9,11-17,20-22H,2-5,7-8,10H2,1H3,(H,24,25)
InChIKeyCPTMAXSIYIDUIE-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.03
Rot. Bonds12

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

7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 70405941) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID70405941
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)C=CC1C=CC(=O)C1C(O)C=CCCCC(=O)O
InChIInChI=1S/C20H30O5/c1-2-3-5-8-16(21)13-11-15-12-14-18(23)20(15)17(22)9-6-4-7-10-19(24)25/h6,9,11-17,20-22H,2-5,7-8,10H2,1H3,(H,24,25)
InChIKeyCPTMAXSIYIDUIE-UHFFFAOYSA-N
XLogP3.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.03
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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Related Compounds

(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-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 70405941) is 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CCCCCC(O)C=CC1C=CC(=O)C1C(O)C=CCCCC(=O)O.
What is the InChIKey of 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is CPTMAXSIYIDUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-2-3-5-8-16(21)13-11-15-12-14-18(23)20(15)17(22)9-6-4-7-10-19(24)25/h6,9,11-17,20-22H,2-5,7-8,10H2,1H3,(H,24,25).
What are the key properties of 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70405941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).