2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid

C24H44O6 — CID 57242935

IUPAC2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC(C)(C)C(O)(OCCO)C(=O)O
InChIInChI=1S/C24H44O6/c1-4-5-6-7-8-9-12-19-14-15-21(26)20(19)13-10-11-16-23(2,3)24(29,22(27)28)30-18-17-25/h19-20,25,29H,4-18H2,1-3H3,(H,27,28)/t19-,20+,24?/m0/s1
InChIKeyOXZSZFCYRAEADJ-ZPVKFHTISA-N
MW428.61 g/mol
LogP4.70
Rot. Bonds17

About 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid

2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid (PubChem CID 57242935) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid
PubChem CID57242935
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC(C)(C)C(O)(OCCO)C(=O)O
InChIInChI=1S/C24H44O6/c1-4-5-6-7-8-9-12-19-14-15-21(26)20(19)13-10-11-16-23(2,3)24(29,22(27)28)30-18-17-25/h19-20,25,29H,4-18H2,1-3H3,(H,27,28)/t19-,20+,24?/m0/s1
InChIKeyOXZSZFCYRAEADJ-ZPVKFHTISA-N
XLogP4.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-2-(2-hydroxyethoxy)-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 57318162
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid
CID 54571925
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 54023628
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate
CID 54460201
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
2-methyl-2-(3-oxo-2-pentylcyclopentyl)propanedioic acid
CID 172723721
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid (CID 57242935) is 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid is CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC(C)(C)C(O)(OCCO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid?
The InChIKey is OXZSZFCYRAEADJ-ZPVKFHTISA-N. The full InChI is InChI=1S/C24H44O6/c1-4-5-6-7-8-9-12-19-14-15-21(26)20(19)13-10-11-16-23(2,3)24(29,22(27)28)30-18-17-25/h19-20,25,29H,4-18H2,1-3H3,(H,27,28)/t19-,20+,24?/m0/s1.
What are the key properties of 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid?
2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid has a molecular weight of 428.61 g/mol, XLogP of 4.70, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 57242935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).