7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

C20H31FO4 — CID 54074593

IUPAC7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCCCC=C[C@H]1[C@H](F)CC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C20H31FO4/c1-2-3-4-5-6-8-11-15-16(19(23)14-17(15)21)12-9-7-10-13-18(22)20(24)25/h7-9,11,15-18,22H,2-6,10,12-14H2,1H3,(H,24,25)/t15-,16-,17-,18?/m1/s1
InChIKeyMIULLTMUCCOYBC-NGHJQRJNSA-N
MW354.46 g/mol
LogP4.23
Rot. Bonds12

About 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54074593) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54074593
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCCCC=C[C@H]1[C@H](F)CC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C20H31FO4/c1-2-3-4-5-6-8-11-15-16(19(23)14-17(15)21)12-9-7-10-13-18(22)20(24)25/h7-9,11,15-18,22H,2-6,10,12-14H2,1H3,(H,24,25)/t15-,16-,17-,18?/m1/s1
InChIKeyMIULLTMUCCOYBC-NGHJQRJNSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.23
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'}

Analyze 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

11-Deoxy-PGE2
CID 5283062
(Z)-7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10315897
(Z)-7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 44383051
(Z)-7-[(1R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90672538
(Z)-7-[(1R)-2-[(E,3S)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90672543
(Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90672544
Ro 22-1327
CID 6439119
15-Fluoro-15-deoxyprostaglandin E2
CID 6439854
15(s)-Hydroxy-9-oxo-prosta-5,13-dienoic acid
CID 3246817
15-Hydroxy-9-ketoprosta-5,13-dienoic acid
CID 53739122
Dihydroxy-9-keto-prosta-5,13-dienoic acid
CID 54255430
2-(2-But-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid
CID 56631851

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54074593) is 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is CCCCCCC=C[C@H]1[C@H](F)CC(=O)[C@@H]1CC=CCCC(O)C(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is MIULLTMUCCOYBC-NGHJQRJNSA-N. The full InChI is InChI=1S/C20H31FO4/c1-2-3-4-5-6-8-11-15-16(19(23)14-17(15)21)12-9-7-10-13-18(22)20(24)25/h7-9,11,15-18,22H,2-6,10,12-14H2,1H3,(H,24,25)/t15-,16-,17-,18?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 354.46 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54074593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).