9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid

C8H11FO4 — CID 45098640

IUPAC9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
SMILESO=C(O)C1(F)CCCC12OCCO2
InChIInChI=1S/C8H11FO4/c9-7(6(10)11)2-1-3-8(7)12-4-5-13-8/h1-5H2,(H,10,11)
InChIKeyRPVSMVLXDUFTQU-UHFFFAOYSA-N
MW190.17 g/mol
LogP0.71
Rot. Bonds1

About 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid

9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid (PubChem CID 45098640) has the molecular formula C8H11FO4 and a molecular weight of 190.17 g/mol. Its IUPAC name is 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid.

Molecular Properties

Compound Name9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
PubChem CID45098640
Molecular FormulaC8H11FO4
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Name9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
SMILESO=C(O)C1(F)CCCC12OCCO2
InChIInChI=1S/C8H11FO4/c9-7(6(10)11)2-1-3-8(7)12-4-5-13-8/h1-5H2,(H,10,11)
InChIKeyRPVSMVLXDUFTQU-UHFFFAOYSA-N
XLogP0.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.4]nonane-6-carboxylic acid
CID 13392615
Ethyl 1,4-dioxaspiro[4.4]nonane-6-carboxylate
CID 10536021
Methyl 1,4-dioxaspiro[4.4]nonane-6-carboxylate
CID 10559447
3-Methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
CID 69301149
2-Oxocyclopentanecarboxylic acid ethylene ketal
CID 86739890
(9S)-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
CID 96449210
(9R)-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
CID 96449211
ethyl (9R)-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 124413011
ethyl (9S)-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 124413012

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid?
The IUPAC name of 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid (CID 45098640) is 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid.
What is the SMILES notation for 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid?
The canonical SMILES for 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid is O=C(O)C1(F)CCCC12OCCO2.
What is the InChIKey of 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid?
The InChIKey is RPVSMVLXDUFTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO4/c9-7(6(10)11)2-1-3-8(7)12-4-5-13-8/h1-5H2,(H,10,11).
What are the key properties of 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid?
9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid has a molecular weight of 190.17 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid is sourced from PubChem (CID 45098640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).