7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid

C22H37FO4 — CID 54019109

IUPAC7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid
SMILESCCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(F)C(=O)O
InChIInChI=1S/C22H37FO4/c1-4-5-14-21(2,3)15-9-10-17-12-13-19(24)18(17)11-7-6-8-16-22(23,27)20(25)26/h9-10,17-18,27H,4-8,11-16H2,1-3H3,(H,25,26)/t17-,18+,22?/m0/s1
InChIKeyKXRGXVKVOAJBRQ-WQFBUZOZSA-N
MW384.53 g/mol
LogP5.44
Rot. Bonds13

About 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid

7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid (PubChem CID 54019109) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid
PubChem CID54019109
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid
SMILESCCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(F)C(=O)O
InChIInChI=1S/C22H37FO4/c1-4-5-14-21(2,3)15-9-10-17-12-13-19(24)18(17)11-7-6-8-16-22(23,27)20(25)26/h9-10,17-18,27H,4-8,11-16H2,1-3H3,(H,25,26)/t17-,18+,22?/m0/s1
InChIKeyKXRGXVKVOAJBRQ-WQFBUZOZSA-N
XLogP5.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.44
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)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid with MolForge

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Related Compounds

(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
CID 5280729
(9R,13R)-10,11-dihydro-12-oxo-15-phytoenoic acid
CID 5716902
(9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid
CID 5716901
8-[2-[(Z)-2-Pentenyl]-3-oxocyclopentyl]octanoic acid
CID 25190962
(13E)-16-Hydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
CID 90673938
(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopentanehexanoic acid
CID 11369140
(Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 24801246
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid
CID 102330612
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid
CID 102330614
Oxo-(pentenyl)cyclopentaneoctanoic acid
CID 440477
11,15-Bisdeoxyprostaglandin E1
CID 6443779
6-(3-Oxo-2-(pent-2-enyl)cyclopentyl)hexanoic acid
CID 54432406

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid (CID 54019109) is 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid is CCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(F)C(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid?
The InChIKey is KXRGXVKVOAJBRQ-WQFBUZOZSA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-14-21(2,3)15-9-10-17-12-13-19(24)18(17)11-7-6-8-16-22(23,27)20(25)26/h9-10,17-18,27H,4-8,11-16H2,1-3H3,(H,25,26)/t17-,18+,22?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid?
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid has a molecular weight of 384.53 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid is sourced from PubChem (CID 54019109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).