(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C20H30O4 — CID 67656884

IUPAC(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1C=CCCCCCCO
InChIInChI=1S/C20H30O4/c21-16-10-6-2-1-3-7-11-17-14-15-19(22)18(17)12-8-4-5-9-13-20(23)24/h4,7-8,11,14-15,17-18,21H,1-3,5-6,9-10,12-13,16H2,(H,23,24)/b8-4-,11-7?/t17-,18+/m0/s1
InChIKeyWRVCPVJCXNNOLX-UAECJNMQSA-N
MW334.46 g/mol
LogP4.06
Rot. Bonds13

About (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 67656884) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID67656884
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1C=CCCCCCCO
InChIInChI=1S/C20H30O4/c21-16-10-6-2-1-3-7-11-17-14-15-19(22)18(17)12-8-4-5-9-13-20(23)24/h4,7-8,11,14-15,17-18,21H,1-3,5-6,9-10,12-13,16H2,(H,23,24)/b8-4-,11-7?/t17-,18+/m0/s1
InChIKeyWRVCPVJCXNNOLX-UAECJNMQSA-N
XLogP4.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.06
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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Related Compounds

7-[(1R,2S,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid
CID 67703843
(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)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 12767332
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57031114

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 67656884) is (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1C=CCCCCCCO.
What is the InChIKey of (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is WRVCPVJCXNNOLX-UAECJNMQSA-N. The full InChI is InChI=1S/C20H30O4/c21-16-10-6-2-1-3-7-11-17-14-15-19(22)18(17)12-8-4-5-9-13-20(23)24/h4,7-8,11,14-15,17-18,21H,1-3,5-6,9-10,12-13,16H2,(H,23,24)/b8-4-,11-7?/t17-,18+/m0/s1.
What are the key properties of (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 67656884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).