7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid

C25H36O4 — CID 59465580

IUPAC7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C25H36O4/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h12-15,19,21-22,25,29H,1-11,16-17H2,(H,27,28)/t21-,22-,25?/m1/s1
InChIKeyFLFZVSDHXMCUKI-QQMHWKEJSA-N
MW400.56 g/mol
LogP5.79
Rot. Bonds10

About 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 59465580) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID59465580
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C25H36O4/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h12-15,19,21-22,25,29H,1-11,16-17H2,(H,27,28)/t21-,22-,25?/m1/s1
InChIKeyFLFZVSDHXMCUKI-QQMHWKEJSA-N
XLogP5.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

17-Phenyl-omega-trinor-PGE2
CID 5283068
2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid
CID 45117195
4-(Hydroxymethyl)phenylacetic acid
CID 3283498
AH 13205
CID 5310998
7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 132836
3-[4-[2-[2-(Hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 58319142
(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 59465571
16-phenyl tetranor Prostaglandin E2
CID 5283067
4-[2-[(1R,2R)-2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 92135977
4-[2-[(1R,2R)-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118517361
4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118517483
4-[2-[(1R,2R)-2-[(E)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118517485

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid (CID 59465580) is 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1c1ccc(C(O)C2CCCCC2)cc1.
What is the InChIKey of 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is FLFZVSDHXMCUKI-QQMHWKEJSA-N. The full InChI is InChI=1S/C25H36O4/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h12-15,19,21-22,25,29H,1-11,16-17H2,(H,27,28)/t21-,22-,25?/m1/s1.
What are the key properties of 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 400.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 59465580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).