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

C16H19ClO4 — CID 102896214

IUPAC5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H19ClO4/c17-11-3-4-14(13(9-11)15(18)19)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19)
InChIKeyMZTIFGNIKGBBCO-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.91
Rot. Bonds4

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

5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid (PubChem CID 102896214) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
PubChem CID102896214
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H19ClO4/c17-11-3-4-14(13(9-11)15(18)19)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19)
InChIKeyMZTIFGNIKGBBCO-UHFFFAOYSA-N
XLogP3.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-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-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
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
3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896125
2-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898767
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
CID 102896207
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
CID 102898194
[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid
CID 102898830
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxybenzoic acid
CID 116520659

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid (CID 102896214) is 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid is O=C(O)c1cc(Cl)ccc1OCC1CCC2(CCCC2)O1.
What is the InChIKey of 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The InChIKey is MZTIFGNIKGBBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c17-11-3-4-14(13(9-11)15(18)19)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19).
What are the key properties of 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid has a molecular weight of 310.78 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 102896214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).