3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C21H32F6O4 — CID 146514206

IUPAC3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)(C)CC(C(=O)OCC(C)(C)CC1CC(C(=O)O)C1(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H32F6O4/c1-16(2,3)10-19(20(22,23)24,21(25,26)27)15(30)31-11-17(4,5)9-12-8-13(14(28)29)18(12,6)7/h12-13H,8-11H2,1-7H3,(H,28,29)
InChIKeyGMIJTRMUQLVDKG-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.24
Rot. Bonds7

About 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 146514206) has the molecular formula C21H32F6O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID146514206
Molecular FormulaC21H32F6O4
Molecular Weight462.47 g/mol
Exact Mass462.22
IUPAC Name3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)(C)CC(C(=O)OCC(C)(C)CC1CC(C(=O)O)C1(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H32F6O4/c1-16(2,3)10-19(20(22,23)24,21(25,26)27)15(30)31-11-17(4,5)9-12-8-13(14(28)29)18(12,6)7/h12-13H,8-11H2,1-7H3,(H,28,29)
InChIKeyGMIJTRMUQLVDKG-UHFFFAOYSA-N
XLogP6.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 146514206) is 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)(C)CC(C(=O)OCC(C)(C)CC1CC(C(=O)O)C1(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is GMIJTRMUQLVDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O4/c1-16(2,3)10-19(20(22,23)24,21(25,26)27)15(30)31-11-17(4,5)9-12-8-13(14(28)29)18(12,6)7/h12-13H,8-11H2,1-7H3,(H,28,29).
What are the key properties of 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 462.47 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,4-dimethyl-2,2-bis(trifluoromethyl)pentanoyl]oxy-2,2-dimethylpropyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 146514206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).