5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid

C17H22O4 — CID 102896216

IUPAC5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
SMILESCc1ccc(OCC2CCC3(CCCC3)O2)c(C(=O)O)c1
InChIInChI=1S/C17H22O4/c1-12-4-5-15(14(10-12)16(18)19)20-11-13-6-9-17(21-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,18,19)
InChIKeyRGPPZWVZWVGPRR-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.56
Rot. Bonds4

About 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid

5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid (PubChem CID 102896216) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
PubChem CID102896216
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
SMILESCc1ccc(OCC2CCC3(CCCC3)O2)c(C(=O)O)c1
InChIInChI=1S/C17H22O4/c1-12-4-5-15(14(10-12)16(18)19)20-11-13-6-9-17(21-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,18,19)
InChIKeyRGPPZWVZWVGPRR-UHFFFAOYSA-N
XLogP3.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid with MolForge

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Related Compounds

5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896214
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
2-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
CID 102896209
3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898227
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
(1S)-1-[3-methyl-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898677
[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid
CID 102898830
[6-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethoxy)-2-pyridinyl]methanol
CID 102898657

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The IUPAC name of 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid (CID 102896216) is 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The canonical SMILES for 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid is Cc1ccc(OCC2CCC3(CCCC3)O2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The InChIKey is RGPPZWVZWVGPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-12-4-5-15(14(10-12)16(18)19)20-11-13-6-9-17(21-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,18,19).
What are the key properties of 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 102896216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).