3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid

C18H16O6 — CID 139936621

IUPAC3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(c2ccccc2O)(c2ccccc2O)C1
InChIInChI=1S/C18H16O6/c19-13-7-3-1-5-11(13)17(12-6-2-4-8-14(12)20)9-18(10-17,15(21)22)16(23)24/h1-8,19-20H,9-10H2,(H,21,22)(H,23,24)
InChIKeyRHUPSIUGBNFILX-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.33
Rot. Bonds4

About 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid

3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid (PubChem CID 139936621) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid
PubChem CID139936621
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(c2ccccc2O)(c2ccccc2O)C1
InChIInChI=1S/C18H16O6/c19-13-7-3-1-5-11(13)17(12-6-2-4-8-14(12)20)9-18(10-17,15(21)22)16(23)24/h1-8,19-20H,9-10H2,(H,21,22)(H,23,24)
InChIKeyRHUPSIUGBNFILX-UHFFFAOYSA-N
XLogP2.33
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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2-(1-phenylcyclopropyl)benzoyl azide
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1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid
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1-(2-iodophenyl)cyclobutane-1-carboxylic acid
CID 86712326
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 131697853
1-[hydroxy-(2-hydroxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 84675891
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
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CID 141242949

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid (CID 139936621) is 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC(c2ccccc2O)(c2ccccc2O)C1.
What is the InChIKey of 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid?
The InChIKey is RHUPSIUGBNFILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c19-13-7-3-1-5-11(13)17(12-6-2-4-8-14(12)20)9-18(10-17,15(21)22)16(23)24/h1-8,19-20H,9-10H2,(H,21,22)(H,23,24).
What are the key properties of 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid?
3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-hydroxyphenyl)cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 139936621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).