7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

C21H35FO4 — CID 54216608

IUPAC7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCC[C@@H](F)CCC[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C21H35FO4/c1-3-4-9-16(22)10-8-12-17-15(2)14-20(24)18(17)11-6-5-7-13-19(23)21(25)26/h5-6,15-19,23H,3-4,7-14H2,1-2H3,(H,25,26)/t15-,16-,17+,18-,19?/m1/s1
InChIKeyPZPXNCCIBKCLMY-DQROZCCUSA-N
MW370.51 g/mol
LogP4.70
Rot. Bonds13

About 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54216608) has the molecular formula C21H35FO4 and a molecular weight of 370.51 g/mol. Its IUPAC name is 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54216608
Molecular FormulaC21H35FO4
Molecular Weight370.51 g/mol
Exact Mass370.25
IUPAC Name7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCC[C@@H](F)CCC[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C21H35FO4/c1-3-4-9-16(22)10-8-12-17-15(2)14-20(24)18(17)11-6-5-7-13-19(23)21(25)26/h5-6,15-19,23H,3-4,7-14H2,1-2H3,(H,25,26)/t15-,16-,17+,18-,19?/m1/s1
InChIKeyPZPXNCCIBKCLMY-DQROZCCUSA-N
XLogP4.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54216608) is 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is CCCC[C@@H](F)CCC[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCC(O)C(=O)O.
What is the InChIKey of 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is PZPXNCCIBKCLMY-DQROZCCUSA-N. The full InChI is InChI=1S/C21H35FO4/c1-3-4-9-16(22)10-8-12-17-15(2)14-20(24)18(17)11-6-5-7-13-19(23)21(25)26/h5-6,15-19,23H,3-4,7-14H2,1-2H3,(H,25,26)/t15-,16-,17+,18-,19?/m1/s1.
What are the key properties of 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 370.51 g/mol, XLogP of 4.70, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54216608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).