2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid

C21H37FO4 — CID 54227316

IUPAC2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid
SMILESCCCCCCC=C[C@H]1CC[C@H](O)[C@@H]1CCCCCC(OCF)C(=O)O
InChIInChI=1S/C21H37FO4/c1-2-3-4-5-6-8-11-17-14-15-19(23)18(17)12-9-7-10-13-20(21(24)25)26-16-22/h8,11,17-20,23H,2-7,9-10,12-16H2,1H3,(H,24,25)/t17-,18+,19-,20?/m0/s1
InChIKeyQGTPBRKWTOOULI-COHPWVSRSA-N
MW372.52 g/mol
LogP5.25
Rot. Bonds15

About 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid

2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid (PubChem CID 54227316) has the molecular formula C21H37FO4 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid
PubChem CID54227316
Molecular FormulaC21H37FO4
Molecular Weight372.52 g/mol
Exact Mass372.27
IUPAC Name2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid
SMILESCCCCCCC=C[C@H]1CC[C@H](O)[C@@H]1CCCCCC(OCF)C(=O)O
InChIInChI=1S/C21H37FO4/c1-2-3-4-5-6-8-11-17-14-15-19(23)18(17)12-9-7-10-13-20(21(24)25)26-16-22/h8,11,17-20,23H,2-7,9-10,12-16H2,1H3,(H,24,25)/t17-,18+,19-,20?/m0/s1
InChIKeyQGTPBRKWTOOULI-COHPWVSRSA-N
XLogP5.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.25
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

11-Deoxyprostaglandin F1alpha
CID 5283069
9R,15S-dihydroxy-13E-prostaenoic acid
CID 5283071
2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672530
2-[4-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672531
11-deoxy-10-hydroxyprostaglandin E1 methyl ester
CID 6443593
7-[(1R,2R,3R,5R)-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-fluoro-3-hydroxycyclopentyl]heptanoic acid
CID 9929983
methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 15200555
methyl (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 15200566
methyl (Z)-7-{(1R)-(2R,5S)-2-(5,5-difluoro-4oxooctyl)-5-hydroxy-3-oxocylopentyl}hept-5-enoate
CID 15200568
(Z)-7-[(1S,2R)-2-[(3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606914
(Z)-7-[(1R,2R)-2-[(2R,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606915
(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606916

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid?
The IUPAC name of 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid (CID 54227316) is 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid.
What is the SMILES notation for 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid?
The canonical SMILES for 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid is CCCCCCC=C[C@H]1CC[C@H](O)[C@@H]1CCCCCC(OCF)C(=O)O.
What is the InChIKey of 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid?
The InChIKey is QGTPBRKWTOOULI-COHPWVSRSA-N. The full InChI is InChI=1S/C21H37FO4/c1-2-3-4-5-6-8-11-17-14-15-19(23)18(17)12-9-7-10-13-20(21(24)25)26-16-22/h8,11,17-20,23H,2-7,9-10,12-16H2,1H3,(H,24,25)/t17-,18+,19-,20?/m0/s1.
What are the key properties of 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid?
2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid has a molecular weight of 372.52 g/mol, XLogP of 5.25, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid is sourced from PubChem (CID 54227316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).