7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid

C20H32O5 — CID 14445792

IUPAC7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC/C=C/CC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C20H32O5/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/h3,6,12-13,15-17,19,21,23H,2,4-5,7-11,14H2,1H3,(H,24,25)/b6-3+,13-12+
InChIKeyOFPLGKUICBQJOS-LPRAQMHBSA-N
MW352.47 g/mol
LogP3.25
Rot. Bonds12

About 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid

7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 14445792) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID14445792
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC/C=C/CC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C20H32O5/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/h3,6,12-13,15-17,19,21,23H,2,4-5,7-11,14H2,1H3,(H,24,25)/b6-3+,13-12+
InChIKeyOFPLGKUICBQJOS-LPRAQMHBSA-N
XLogP3.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.25
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

5-[(1R,2S,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]pentanoic acid
CID 171116212
3-[(1S,2R,3S)-3-hydroxy-2-[(1E,3R,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraenyl]-5-oxocyclopentyl]propanoic acid
CID 131840638
(5Z,8R,9E)-8-hydroxy-10-[(1S,2S,5R)-5-hydroxy-3-oxo-2-pentylcyclopentyl]deca-5,9-dienoic acid
CID 131840021
(5Z,8R,9E)-8-hydroxy-10-[(1R,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]deca-5,9-dienoic acid
CID 131840019
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
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
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450

Frequently Asked Questions

What is the IUPAC name of 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid (CID 14445792) is 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid is CC/C=C/CC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is OFPLGKUICBQJOS-LPRAQMHBSA-N. The full InChI is InChI=1S/C20H32O5/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/h3,6,12-13,15-17,19,21,23H,2,4-5,7-11,14H2,1H3,(H,24,25)/b6-3+,13-12+.
What are the key properties of 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid?
7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 14445792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).