3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid

C17H22O4 — CID 102896207

IUPAC3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C17H22O4/c18-16(19)13-5-4-6-14(11-13)20-12-15-7-10-17(21-15)8-2-1-3-9-17/h4-6,11,15H,1-3,7-10,12H2,(H,18,19)
InChIKeyQZZIROSKBHVGHV-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.65
Rot. Bonds4

About 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid

3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid (PubChem CID 102896207) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
PubChem CID102896207
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C17H22O4/c18-16(19)13-5-4-6-14(11-13)20-12-15-7-10-17(21-15)8-2-1-3-9-17/h4-6,11,15H,1-3,7-10,12H2,(H,18,19)
InChIKeyQZZIROSKBHVGHV-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]ethanone
CID 102846916
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898227
1-[4-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]ethanone
CID 102846311
2-[3-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]ethanamine
CID 102899674
2-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
CID 102896209
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanamine
CID 102896328
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)-2,3-dihydroinden-1-one
CID 102898126
5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896214
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid?
The IUPAC name of 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid (CID 102896207) is 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid?
The canonical SMILES for 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid is O=C(O)c1cccc(OCC2CCC3(CCCCC3)O2)c1.
What is the InChIKey of 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid?
The InChIKey is QZZIROSKBHVGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c18-16(19)13-5-4-6-14(11-13)20-12-15-7-10-17(21-15)8-2-1-3-9-17/h4-6,11,15H,1-3,7-10,12H2,(H,18,19).
What are the key properties of 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid?
3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 102896207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).