7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid

C22H36F2O4 — CID 173455504

IUPAC7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)(O)CC[C@@]1(C(F)F)CCC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C22H36F2O4/c1-3-4-9-13-21(2,28)15-16-22(20(23)24)14-12-18(25)17(22)10-7-5-6-8-11-19(26)27/h5,7,17,20,28H,3-4,6,8-16H2,1-2H3,(H,26,27)/t17-,21?,22-/m0/s1
InChIKeyCFNWCTGSFNOTAP-OWHMDLSXSA-N
MW402.52 g/mol
LogP5.53
Rot. Bonds14

About 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 173455504) has the molecular formula C22H36F2O4 and a molecular weight of 402.52 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID173455504
Molecular FormulaC22H36F2O4
Molecular Weight402.52 g/mol
Exact Mass402.26
IUPAC Name7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)(O)CC[C@@]1(C(F)F)CCC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C22H36F2O4/c1-3-4-9-13-21(2,28)15-16-22(20(23)24)14-12-18(25)17(22)10-7-5-6-8-11-19(26)27/h5,7,17,20,28H,3-4,6,8-16H2,1-2H3,(H,26,27)/t17-,21?,22-/m0/s1
InChIKeyCFNWCTGSFNOTAP-OWHMDLSXSA-N
XLogP5.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.53
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

(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid
CID 129291322
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
7-hydroxy-7-methyldodecanoic acid
CID 21420590
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 56979465
7-[(1S,4R)-4-(4,4-dimethyloctanoyl)-2-oxocyclopentyl]hept-5-enoic acid
CID 54217293
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021
(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70610015
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 173455504) is 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC(C)(O)CC[C@@]1(C(F)F)CCC(=O)[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is CFNWCTGSFNOTAP-OWHMDLSXSA-N. The full InChI is InChI=1S/C22H36F2O4/c1-3-4-9-13-21(2,28)15-16-22(20(23)24)14-12-18(25)17(22)10-7-5-6-8-11-19(26)27/h5,7,17,20,28H,3-4,6,8-16H2,1-2H3,(H,26,27)/t17-,21?,22-/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 402.52 g/mol, XLogP of 5.53, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(difluoromethyl)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 173455504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).