3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid

C11H18F2O3 — CID 84798064

IUPAC3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid
SMILESCC(C)(C)CC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C11H18F2O3/c1-9(2,3)6-10(8(14)15)7-16-5-4-11(10,12)13/h4-7H2,1-3H3,(H,14,15)
InChIKeyWZQGFUZVDGFCDU-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.55
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid

3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid (PubChem CID 84798064) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid
PubChem CID84798064
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Name3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid
SMILESCC(C)(C)CC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C11H18F2O3/c1-9(2,3)6-10(8(14)15)7-16-5-4-11(10,12)13/h4-7H2,1-3H3,(H,14,15)
InChIKeyWZQGFUZVDGFCDU-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Ethyloxane-3-carboxylic acid
CID 63013275
Ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexanecarboxylate
CID 58815088
3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid
CID 59017679
2-(5,5-Difluorooxan-2-yl)-2-methylpropanoic acid
CID 89692947
4-Methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid
CID 54962033
2-Methyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55106871
2,2-Diethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55107113
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
1-[3-(2,2,2-Trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid
CID 62738852
2-Ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexanoic acid
CID 62739221
2-Ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 62740269
3-Ethyl-4-fluorooxane-3-carboxylic acid
CID 84767107

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid (CID 84798064) is 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid is CC(C)(C)CC1(C(=O)O)COCCC1(F)F.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid?
The InChIKey is WZQGFUZVDGFCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-9(2,3)6-10(8(14)15)7-16-5-4-11(10,12)13/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid?
3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid has a molecular weight of 236.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid is sourced from PubChem (CID 84798064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).