(Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C24H32O5 — CID 134155748

IUPAC(Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(=O)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C24H32O5/c1-2-3-6-10-20(25)17-12-14-18(15-13-17)24-19(21(26)16-22(24)27)9-7-4-5-8-11-23(28)29/h4,7,12-15,19,22,24,27H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/b7-4-/t19-,22+,24+/m0/s1
InChIKeyGRYOARZFMKMIDL-GNYXDQBKSA-N
MW400.52 g/mol
LogP4.68
Rot. Bonds12

About (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 134155748) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID134155748
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(=O)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C24H32O5/c1-2-3-6-10-20(25)17-12-14-18(15-13-17)24-19(21(26)16-22(24)27)9-7-4-5-8-11-23(28)29/h4,7,12-15,19,22,24,27H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/b7-4-/t19-,22+,24+/m0/s1
InChIKeyGRYOARZFMKMIDL-GNYXDQBKSA-N
XLogP4.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 134155748) is (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC(=O)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is GRYOARZFMKMIDL-GNYXDQBKSA-N. The full InChI is InChI=1S/C24H32O5/c1-2-3-6-10-20(25)17-12-14-18(15-13-17)24-19(21(26)16-22(24)27)9-7-4-5-8-11-23(28)29/h4,7,12-15,19,22,24,27H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/b7-4-/t19-,22+,24+/m0/s1.
What are the key properties of (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 400.52 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R)-2-(4-hexanoylphenyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 134155748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).