(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid

C25H36O4 — CID 70865884

IUPAC(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
SMILESCCCCCC(O)c1ccc(C2CCC(=O)C2CC/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C25H36O4/c1-2-3-7-11-23(26)20-15-13-19(14-16-20)21-17-18-24(27)22(21)10-8-5-4-6-9-12-25(28)29/h4-5,13-16,21-23,26H,2-3,6-12,17-18H2,1H3,(H,28,29)/b5-4-
InChIKeyVIJYRPBKOMMKME-PLNGDYQASA-N
MW400.56 g/mol
LogP5.95
Rot. Bonds13

About (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid

(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid (PubChem CID 70865884) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid.

Molecular Properties

Compound Name(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
PubChem CID70865884
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
SMILESCCCCCC(O)c1ccc(C2CCC(=O)C2CC/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C25H36O4/c1-2-3-7-11-23(26)20-15-13-19(14-16-20)21-17-18-24(27)22(21)10-8-5-4-6-9-12-25(28)29/h4-5,13-16,21-23,26H,2-3,6-12,17-18H2,1H3,(H,28,29)/b5-4-
InChIKeyVIJYRPBKOMMKME-PLNGDYQASA-N
XLogP5.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.95
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)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
CID 159817119
cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59668228
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid
CID 143863383
7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91291539
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68953229
7-[2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68952094
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid?
The IUPAC name of (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid (CID 70865884) is (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid.
What is the SMILES notation for (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid?
The canonical SMILES for (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid is CCCCCC(O)c1ccc(C2CCC(=O)C2CC/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid?
The InChIKey is VIJYRPBKOMMKME-PLNGDYQASA-N. The full InChI is InChI=1S/C25H36O4/c1-2-3-7-11-23(26)20-15-13-19(14-16-20)21-17-18-24(27)22(21)10-8-5-4-6-9-12-25(28)29/h4-5,13-16,21-23,26H,2-3,6-12,17-18H2,1H3,(H,28,29)/b5-4-.
What are the key properties of (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid?
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid has a molecular weight of 400.56 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid is sourced from PubChem (CID 70865884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).