4-fluoro-3-methyloxane-3-carboxylic acid

C7H11FO3 — CID 84764466

IUPAC4-fluoro-3-methyloxane-3-carboxylic acid
SMILESCC1(C(=O)O)COCCC1F
InChIInChI=1S/C7H11FO3/c1-7(6(9)10)4-11-3-2-5(7)8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyJBBNCKIMYIDAGG-UHFFFAOYSA-N
MW162.16 g/mol
LogP0.84
Rot. Bonds1

About 4-fluoro-3-methyloxane-3-carboxylic acid

4-fluoro-3-methyloxane-3-carboxylic acid (PubChem CID 84764466) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is 4-fluoro-3-methyloxane-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-methyloxane-3-carboxylic acid
PubChem CID84764466
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Name4-fluoro-3-methyloxane-3-carboxylic acid
SMILESCC1(C(=O)O)COCCC1F
InChIInChI=1S/C7H11FO3/c1-7(6(9)10)4-11-3-2-5(7)8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyJBBNCKIMYIDAGG-UHFFFAOYSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydro-2H-pyran-3-carboxylic Acid
CID 16767361
Tetrahydro-3-methyl-2H-pyran-3-carboxylic acid
CID 63015586
4,4-Difluorooxane-3-carboxylic acid
CID 83480607
3-Fluorooxane-3-carboxylic acid
CID 84020793
3-Ethyloxane-3-carboxylic acid
CID 63013275
3-(Methoxymethyl)oxane-3-carboxylic acid
CID 105793609
5-Methyl-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
CID 169546186
6,6-Difluorooxane-3-carboxylic acid
CID 164673173
Diethyl 5-fluoro-5-methyloxane-3,3-dicarboxylate
CID 177851394
4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-one
CID 11051781
(R)-Tetrahydro-2H-pyran-3-carboxylic acid
CID 42554318
(3S)-3-(hydroxymethyl)oxan-2-one
CID 89758813

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyloxane-3-carboxylic acid?
The IUPAC name of 4-fluoro-3-methyloxane-3-carboxylic acid (CID 84764466) is 4-fluoro-3-methyloxane-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-methyloxane-3-carboxylic acid?
The canonical SMILES for 4-fluoro-3-methyloxane-3-carboxylic acid is CC1(C(=O)O)COCCC1F.
What is the InChIKey of 4-fluoro-3-methyloxane-3-carboxylic acid?
The InChIKey is JBBNCKIMYIDAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3/c1-7(6(9)10)4-11-3-2-5(7)8/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-fluoro-3-methyloxane-3-carboxylic acid?
4-fluoro-3-methyloxane-3-carboxylic acid has a molecular weight of 162.16 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyloxane-3-carboxylic acid is sourced from PubChem (CID 84764466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).