3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid

C23H24O4 — CID 86098572

IUPAC3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(c4ccc(O)cc4)(C1)CC(c1ccc(O)cc1)(C3)C2
InChIInChI=1S/C23H24O4/c24-18-5-1-16(2-6-18)21-9-15-10-22(12-21,17-3-7-19(25)8-4-17)14-23(11-15,13-21)20(26)27/h1-8,15,24-25H,9-14H2,(H,26,27)
InChIKeyLBGIJQDLVLYZNE-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.34
Rot. Bonds3

About 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid

3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid (PubChem CID 86098572) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid
PubChem CID86098572
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(c4ccc(O)cc4)(C1)CC(c1ccc(O)cc1)(C3)C2
InChIInChI=1S/C23H24O4/c24-18-5-1-16(2-6-18)21-9-15-10-22(12-21,17-3-7-19(25)8-4-17)14-23(11-15,13-21)20(26)27/h1-8,15,24-25H,9-14H2,(H,26,27)
InChIKeyLBGIJQDLVLYZNE-UHFFFAOYSA-N
XLogP4.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid?
The IUPAC name of 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid (CID 86098572) is 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid is O=C(O)C12CC3CC(c4ccc(O)cc4)(C1)CC(c1ccc(O)cc1)(C3)C2.
What is the InChIKey of 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid?
The InChIKey is LBGIJQDLVLYZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c24-18-5-1-16(2-6-18)21-9-15-10-22(12-21,17-3-7-19(25)8-4-17)14-23(11-15,13-21)20(26)27/h1-8,15,24-25H,9-14H2,(H,26,27).
What are the key properties of 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid?
3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 86098572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).