3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid

C12H14O4 — CID 166681987

IUPAC3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)COCC1O
InChIInChI=1S/C12H14O4/c1-12(7-16-6-10(12)13)9-4-2-3-8(5-9)11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyUDMPVTHUAOEAOP-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.03
Rot. Bonds2

About 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid

3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid (PubChem CID 166681987) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid
PubChem CID166681987
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)COCC1O
InChIInChI=1S/C12H14O4/c1-12(7-16-6-10(12)13)9-4-2-3-8(5-9)11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyUDMPVTHUAOEAOP-UHFFFAOYSA-N
XLogP1.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid?
The IUPAC name of 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid (CID 166681987) is 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid?
The canonical SMILES for 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid is CC1(c2cccc(C(=O)O)c2)COCC1O.
What is the InChIKey of 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid?
The InChIKey is UDMPVTHUAOEAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(7-16-6-10(12)13)9-4-2-3-8(5-9)11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid?
3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid is sourced from PubChem (CID 166681987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).