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

C22H32O5 — CID 162920019

IUPAC(Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](/C=C\[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O
InChIInChI=1S/C22H32O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h5,8,13-16,18-20H,3-4,6-7,9-12H2,1-2H3,(H,25,26)/b8-5-,15-13-/t18-,19+,20+/m0/s1
InChIKeyJKOMICWLAGHZOC-TUAKKSKPSA-N
MW376.49 g/mol
LogP4.63
Rot. Bonds13

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

(Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 162920019) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID162920019
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](/C=C\[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O
InChIInChI=1S/C22H32O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h5,8,13-16,18-20H,3-4,6-7,9-12H2,1-2H3,(H,25,26)/b8-5-,15-13-/t18-,19+,20+/m0/s1
InChIKeyJKOMICWLAGHZOC-TUAKKSKPSA-N
XLogP4.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
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

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CID 5283083
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
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Sarcostolide B
CID 24970449
CID 44825951
CID 44825951
7-Acetoxy-7,8-Dihydroiodovulone I
CID 10256517

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 162920019) is (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CCCCC[C@H](/C=C\[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O.
What is the InChIKey of (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is JKOMICWLAGHZOC-TUAKKSKPSA-N. The full InChI is InChI=1S/C22H32O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h5,8,13-16,18-20H,3-4,6-7,9-12H2,1-2H3,(H,25,26)/b8-5-,15-13-/t18-,19+,20+/m0/s1.
What are the key properties of (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 376.49 g/mol, XLogP of 4.63, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S)-2-[(Z,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 162920019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).