3-ethyl-4-fluorooxane-3-carboxylic acid

C8H13FO3 — CID 84767107

IUPAC3-ethyl-4-fluorooxane-3-carboxylic acid
SMILESCCC1(C(=O)O)COCCC1F
InChIInChI=1S/C8H13FO3/c1-2-8(7(10)11)5-12-4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyKXJKEVJCTPRSDI-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.23
Rot. Bonds2

About 3-ethyl-4-fluorooxane-3-carboxylic acid

3-ethyl-4-fluorooxane-3-carboxylic acid (PubChem CID 84767107) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is 3-ethyl-4-fluorooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-fluorooxane-3-carboxylic acid
PubChem CID84767107
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name3-ethyl-4-fluorooxane-3-carboxylic acid
SMILESCCC1(C(=O)O)COCCC1F
InChIInChI=1S/C8H13FO3/c1-2-8(7(10)11)5-12-4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyKXJKEVJCTPRSDI-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydro-3-methyl-2H-pyran-3-carboxylic acid
CID 63015586
3-Fluorooxane-3-carboxylic acid
CID 84020793
3-Ethyloxane-3-carboxylic acid
CID 63013275
3-(Methoxymethyl)oxane-3-carboxylic acid
CID 105793609
1-(4-Fluorotetrahydro-2H-pyran-4-yl)cyclopropanecarboxylic Acid
CID 89693050
2-(3-Fluorooxan-4-yl)butanoic acid
CID 89913503
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
3-(Fluoromethyl)oxane-3-carboxylic acid
CID 84764464
4-Fluoro-3-methyloxane-3-carboxylic acid
CID 84764466
Methyl 4-fluoro-3-methyloxane-3-carboxylate
CID 84767108
4,4-Difluoro-3-methyloxane-3-carboxylic acid
CID 84768082
4-Fluoro-3-propyloxane-3-carboxylic acid
CID 84771489

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-fluorooxane-3-carboxylic acid?
The IUPAC name of 3-ethyl-4-fluorooxane-3-carboxylic acid (CID 84767107) is 3-ethyl-4-fluorooxane-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-fluorooxane-3-carboxylic acid?
The canonical SMILES for 3-ethyl-4-fluorooxane-3-carboxylic acid is CCC1(C(=O)O)COCCC1F.
What is the InChIKey of 3-ethyl-4-fluorooxane-3-carboxylic acid?
The InChIKey is KXJKEVJCTPRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c1-2-8(7(10)11)5-12-4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-ethyl-4-fluorooxane-3-carboxylic acid?
3-ethyl-4-fluorooxane-3-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-fluorooxane-3-carboxylic acid is sourced from PubChem (CID 84767107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).