4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid

C10H17FO3 — CID 84777881

IUPAC4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)COCCC1F
InChIInChI=1S/C10H17FO3/c1-7(2)5-10(9(12)13)6-14-4-3-8(10)11/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKeyDXUVNEDOVTWNDJ-UHFFFAOYSA-N
MW204.24 g/mol
LogP1.86
Rot. Bonds3

About 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid

4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid (PubChem CID 84777881) has the molecular formula C10H17FO3 and a molecular weight of 204.24 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
PubChem CID84777881
Molecular FormulaC10H17FO3
Molecular Weight204.24 g/mol
Exact Mass204.12
IUPAC Name4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)COCCC1F
InChIInChI=1S/C10H17FO3/c1-7(2)5-10(9(12)13)6-14-4-3-8(10)11/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKeyDXUVNEDOVTWNDJ-UHFFFAOYSA-N
XLogP1.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Ethyloxane-3-carboxylic acid
CID 63013275
2-Ethyloxane-3-carboxylic acid
CID 79368598
2,2-Dimethyl-3-(oxan-3-yl)propanoic acid
CID 122240160
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
3-Ethyl-4-fluorooxane-3-carboxylic acid
CID 84767107
4-Fluoro-3-propyloxane-3-carboxylic acid
CID 84771489
Methyl 3-ethyl-4-fluorooxane-3-carboxylate
CID 84771490
3-Ethyl-4,4-difluorooxane-3-carboxylic acid
CID 84773056
3-(Cyclopropylmethyl)-4-fluorooxane-3-carboxylic acid
CID 84776747
3-Butyl-4-fluorooxane-3-carboxylic acid
CID 84777882
4,4-Difluoro-3-propyloxane-3-carboxylic acid
CID 84780084
3-(Cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid
CID 84784702

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid?
The IUPAC name of 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid (CID 84777881) is 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid is CC(C)CC1(C(=O)O)COCCC1F.
What is the InChIKey of 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid?
The InChIKey is DXUVNEDOVTWNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO3/c1-7(2)5-10(9(12)13)6-14-4-3-8(10)11/h7-8H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid?
4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid has a molecular weight of 204.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid is sourced from PubChem (CID 84777881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).