2-(3-hydroxyprop-1-ynyl)adamantan-2-ol

C13H18O2 — CID 543935

IUPAC2-(3-hydroxyprop-1-ynyl)adamantan-2-ol
SMILESOCC#CC1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O2/c14-3-1-2-13(15)11-5-9-4-10(7-11)8-12(13)6-9/h9-12,14-15H,3-8H2
InChIKeyDGRRDLNLCUQWFK-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.17
Rot. Bonds

About 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol

2-(3-hydroxyprop-1-ynyl)adamantan-2-ol (PubChem CID 543935) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)adamantan-2-ol
PubChem CID543935
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(3-hydroxyprop-1-ynyl)adamantan-2-ol
SMILESOCC#CC1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O2/c14-3-1-2-13(15)11-5-9-4-10(7-11)8-12(13)6-9/h9-12,14-15H,3-8H2
InChIKeyDGRRDLNLCUQWFK-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol (CID 543935) is 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol is OCC#CC1(O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol?
The InChIKey is DGRRDLNLCUQWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c14-3-1-2-13(15)11-5-9-4-10(7-11)8-12(13)6-9/h9-12,14-15H,3-8H2.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol?
2-(3-hydroxyprop-1-ynyl)adamantan-2-ol has a molecular weight of 206.28 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)adamantan-2-ol is sourced from PubChem (CID 543935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).