3-chloro-6-hydroxyadamantane-1-carboxylic acid

C11H15ClO3 — CID 139951022

IUPAC3-chloro-6-hydroxyadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(Cl)(CC(C1)C3O)C2
InChIInChI=1S/C11H15ClO3/c12-11-3-6-1-10(5-11,9(14)15)2-7(4-11)8(6)13/h6-8,13H,1-5H2,(H,14,15)
InChIKeyKPVGZAUZSDKQCF-UHFFFAOYSA-N
MW230.69 g/mol
LogP1.62
Rot. Bonds1

About 3-chloro-6-hydroxyadamantane-1-carboxylic acid

3-chloro-6-hydroxyadamantane-1-carboxylic acid (PubChem CID 139951022) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is 3-chloro-6-hydroxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-hydroxyadamantane-1-carboxylic acid
PubChem CID139951022
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name3-chloro-6-hydroxyadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(Cl)(CC(C1)C3O)C2
InChIInChI=1S/C11H15ClO3/c12-11-3-6-1-10(5-11,9(14)15)2-7(4-11)8(6)13/h6-8,13H,1-5H2,(H,14,15)
InChIKeyKPVGZAUZSDKQCF-UHFFFAOYSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-hydroxyadamantane-1-carboxylic Acid
CID 4552537
rac-(3R,5S)-4-hydroxyadamantane-1-carboxylic acid
CID 915383
(3R)-4-hydroxyadamantane-1-carboxylic acid
CID 1900129
4-Hydroxy-2-iodoadamantane-1-carboxylic acid
CID 67480183
(3S,5S)-4-hydroxyadamantane-1-carboxylic acid
CID 6954333
(3R,5R)-4-hydroxyadamantane-1-carboxylic acid
CID 6954335
(3R,5S)-4-hydroxyadamantane-1-carboxylate
CID 11860563

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-hydroxyadamantane-1-carboxylic acid?
The IUPAC name of 3-chloro-6-hydroxyadamantane-1-carboxylic acid (CID 139951022) is 3-chloro-6-hydroxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-chloro-6-hydroxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-chloro-6-hydroxyadamantane-1-carboxylic acid is O=C(O)C12CC3CC(Cl)(CC(C1)C3O)C2.
What is the InChIKey of 3-chloro-6-hydroxyadamantane-1-carboxylic acid?
The InChIKey is KPVGZAUZSDKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3/c12-11-3-6-1-10(5-11,9(14)15)2-7(4-11)8(6)13/h6-8,13H,1-5H2,(H,14,15).
What are the key properties of 3-chloro-6-hydroxyadamantane-1-carboxylic acid?
3-chloro-6-hydroxyadamantane-1-carboxylic acid has a molecular weight of 230.69 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-hydroxyadamantane-1-carboxylic acid is sourced from PubChem (CID 139951022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).