4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid

C15H17FO5 — CID 107690082

IUPAC4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OC2CCOC3(CCOC3)C2)c(F)c1
InChIInChI=1S/C15H17FO5/c16-12-7-10(14(17)18)1-2-13(12)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18)
InChIKeyWSEXQQDPAIRZDS-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.24
Rot. Bonds3

About 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid

4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid (PubChem CID 107690082) has the molecular formula C15H17FO5 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
PubChem CID107690082
Molecular FormulaC15H17FO5
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OC2CCOC3(CCOC3)C2)c(F)c1
InChIInChI=1S/C15H17FO5/c16-12-7-10(14(17)18)1-2-13(12)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18)
InChIKeyWSEXQQDPAIRZDS-UHFFFAOYSA-N
XLogP2.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79900845
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-2-fluorobenzoic acid
CID 107675399
4-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898959
1-[5-chloro-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanone
CID 79901655
[4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluorophenyl]methanol
CID 107690992
2,6-dioxaspiro[4.5]decan-9-yl 3-amino-4-fluorobenzoate
CID 79908761
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-fluoro-2-methylaniline
CID 114415938
2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 107077160
9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane
CID 107699125
1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanone
CID 63559449
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid
CID 79904569
5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 115297905

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid?
The IUPAC name of 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid (CID 107690082) is 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid is O=C(O)c1ccc(OC2CCOC3(CCOC3)C2)c(F)c1.
What is the InChIKey of 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid?
The InChIKey is WSEXQQDPAIRZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO5/c16-12-7-10(14(17)18)1-2-13(12)21-11-3-5-20-15(8-11)4-6-19-9-15/h1-2,7,11H,3-6,8-9H2,(H,17,18).
What are the key properties of 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid?
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid is sourced from PubChem (CID 107690082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).