3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid

C12H14O4 — CID 115033215

IUPAC3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid
SMILESCC1(O)CC(C(=O)O)(c2ccc(O)cc2)C1
InChIInChI=1S/C12H14O4/c1-11(16)6-12(7-11,10(14)15)8-2-4-9(13)5-3-8/h2-5,13,16H,6-7H2,1H3,(H,14,15)
InChIKeyPOZBGQFYWKFQMF-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.26
Rot. Bonds2

About 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid

3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid (PubChem CID 115033215) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid
PubChem CID115033215
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid
SMILESCC1(O)CC(C(=O)O)(c2ccc(O)cc2)C1
InChIInChI=1S/C12H14O4/c1-11(16)6-12(7-11,10(14)15)8-2-4-9(13)5-3-8/h2-5,13,16H,6-7H2,1H3,(H,14,15)
InChIKeyPOZBGQFYWKFQMF-UHFFFAOYSA-N
XLogP1.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid (CID 115033215) is 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid is CC1(O)CC(C(=O)O)(c2ccc(O)cc2)C1.
What is the InChIKey of 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid?
The InChIKey is POZBGQFYWKFQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-11(16)6-12(7-11,10(14)15)8-2-4-9(13)5-3-8/h2-5,13,16H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid?
3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-hydroxyphenyl)-3-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 115033215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).