3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid

C13H20O3 — CID 14092083

IUPAC3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid
SMILESCC12CC3(C)CC(O)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C13H20O3/c1-10-3-11(2)5-12(4-10,9(14)15)8-13(16,6-10)7-11/h16H,3-8H2,1-2H3,(H,14,15)
InChIKeyAUHXIJPALFNIHE-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.18
Rot. Bonds1

About 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid

3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid (PubChem CID 14092083) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid
PubChem CID14092083
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid
SMILESCC12CC3(C)CC(O)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C13H20O3/c1-10-3-11(2)5-12(4-10,9(14)15)8-13(16,6-10)7-11/h16H,3-8H2,1-2H3,(H,14,15)
InChIKeyAUHXIJPALFNIHE-UHFFFAOYSA-N
XLogP2.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
1-Adamantaneacetic acid
CID 123221
3-Ethyladamantane-1-carboxylic acid
CID 2736354
3,5,7-Trimethyladamantane-1-carboxylic acid
CID 2802268
Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
CID 86624
3,5-Dimethyladamantane-1-carboxylic acid
CID 2736224
3-Hydroxyadamantane-1-carboxylic acid
CID 2736518
1-Adamantanebutyric acid, gamma-oxo-
CID 64171
3-Methyladamantane-1-carboxylic acid
CID 286125
2-(3-Hydroxyadamantan-1-yl)acetic acid
CID 429307
3-(1-Adamantyl)propanoic acid
CID 713494
(3-Ethyl-1-adamantyl)acetic acid
CID 3855143

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid?
The IUPAC name of 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid (CID 14092083) is 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid is CC12CC3(C)CC(O)(C1)CC(C(=O)O)(C2)C3.
What is the InChIKey of 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid?
The InChIKey is AUHXIJPALFNIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10-3-11(2)5-12(4-10,9(14)15)8-13(16,6-10)7-11/h16H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid?
3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid is sourced from PubChem (CID 14092083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).