3,5-dihydroxyadamantane-1-carboxylic acid

C11H16O4 — CID 12010647

IUPAC3,5-dihydroxyadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C11H16O4/c12-8(13)9-1-7-2-10(14,4-9)6-11(15,3-7)5-9/h7,14-15H,1-6H2,(H,12,13)
InChIKeyMDTVSQIPVYZMKT-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.52
Rot. Bonds1

About 3,5-dihydroxyadamantane-1-carboxylic acid

3,5-dihydroxyadamantane-1-carboxylic acid (PubChem CID 12010647) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3,5-dihydroxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydroxyadamantane-1-carboxylic acid
PubChem CID12010647
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3,5-dihydroxyadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C11H16O4/c12-8(13)9-1-7-2-10(14,4-9)6-11(15,3-7)5-9/h7,14-15H,1-6H2,(H,12,13)
InChIKeyMDTVSQIPVYZMKT-UHFFFAOYSA-N
XLogP0.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
CID 86624
3-Hydroxyadamantane-1-carboxylic acid
CID 2736518
2-(3-Hydroxyadamantan-1-yl)acetic acid
CID 429307
3-(Nitrooxy)adamantane-1-carboxylic acid
CID 39795
3-Hydroxy-5,7-dimethyladamantane-1-carboxylic acid
CID 14092083
Methyl 3-hydroxyadamantane-1-carboxylate
CID 144304
3-Carboxyadamantane-1-acetic acid
CID 4564024
2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid
CID 10466193
[3-(Carboxymethyl)-5-hydroxy-1-adamantyl]acetic acid
CID 11834910
3,5-Bis(carboxymethyl)-7-hydroxyadamantane-1-carboxylic acid
CID 129751632
1-Carboxy-3-adamantanol
CID 677006
3-(Acetyloxy)-1-adamantanecarboxylic acid
CID 2818210

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxyadamantane-1-carboxylic acid?
The IUPAC name of 3,5-dihydroxyadamantane-1-carboxylic acid (CID 12010647) is 3,5-dihydroxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3,5-dihydroxyadamantane-1-carboxylic acid?
The canonical SMILES for 3,5-dihydroxyadamantane-1-carboxylic acid is O=C(O)C12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of 3,5-dihydroxyadamantane-1-carboxylic acid?
The InChIKey is MDTVSQIPVYZMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c12-8(13)9-1-7-2-10(14,4-9)6-11(15,3-7)5-9/h7,14-15H,1-6H2,(H,12,13).
What are the key properties of 3,5-dihydroxyadamantane-1-carboxylic acid?
3,5-dihydroxyadamantane-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 0.52, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxyadamantane-1-carboxylic acid is sourced from PubChem (CID 12010647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).