2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid

C18H29F3O7 — CID 23569596

IUPAC2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C18H29F3O7/c1-6-16(4,14(26)28-11-18(19,20)21)10-17(5,12(23)24)9-15(2,3)13(25)27-8-7-22/h22H,6-11H2,1-5H3,(H,23,24)
InChIKeyHMMWGESPTGGNCR-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.94
Rot. Bonds11

About 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid

2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid (PubChem CID 23569596) has the molecular formula C18H29F3O7 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid.

Molecular Properties

Compound Name2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid
PubChem CID23569596
Molecular FormulaC18H29F3O7
Molecular Weight414.42 g/mol
Exact Mass414.19
IUPAC Name2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C18H29F3O7/c1-6-16(4,14(26)28-11-18(19,20)21)10-17(5,12(23)24)9-15(2,3)13(25)27-8-7-22/h22H,6-11H2,1-5H3,(H,23,24)
InChIKeyHMMWGESPTGGNCR-UHFFFAOYSA-N
XLogP2.94
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid with MolForge

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Related Compounds

5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 21136784
2-[2-(3,3,4,4,5,5-Hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid
CID 23557981
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid
CID 58472061
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid
CID 58472065
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate
CID 58957493
6-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid
CID 59002292
6-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid
CID 59002295
4-(1-Ethylcyclopentyl)oxycarbonyl-2,2,4,6-tetramethyl-6-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid
CID 59002503
4-[2-(Difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid
CID 59002506
1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate
CID 59008597
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid
CID 59017672
4-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid
CID 59017698

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid?
The IUPAC name of 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid (CID 23569596) is 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid.
What is the SMILES notation for 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid?
The canonical SMILES for 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid?
The InChIKey is HMMWGESPTGGNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O7/c1-6-16(4,14(26)28-11-18(19,20)21)10-17(5,12(23)24)9-15(2,3)13(25)27-8-7-22/h22H,6-11H2,1-5H3,(H,23,24).
What are the key properties of 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid?
2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid has a molecular weight of 414.42 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid is sourced from PubChem (CID 23569596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).