(2-ethynyl-2-adamantyl) acetate

C14H18O2 — CID 594013

IUPAC(2-ethynyl-2-adamantyl) acetate
SMILESC#CC1(OC(C)=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H18O2/c1-3-14(16-9(2)15)12-5-10-4-11(7-12)8-13(14)6-10/h1,10-13H,4-8H2,2H3
InChIKeyCDBKXUCTXRMDEU-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.38
Rot. Bonds1

About (2-ethynyl-2-adamantyl) acetate

(2-ethynyl-2-adamantyl) acetate (PubChem CID 594013) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2-ethynyl-2-adamantyl) acetate.

Molecular Properties

Compound Name(2-ethynyl-2-adamantyl) acetate
PubChem CID594013
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2-ethynyl-2-adamantyl) acetate
SMILESC#CC1(OC(C)=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H18O2/c1-3-14(16-9(2)15)12-5-10-4-11(7-12)8-13(14)6-10/h1,10-13H,4-8H2,2H3
InChIKeyCDBKXUCTXRMDEU-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-ethynyl-2-adamantyl) acetate 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-ethynyl-2-adamantyl) acetate?
The IUPAC name of (2-ethynyl-2-adamantyl) acetate (CID 594013) is (2-ethynyl-2-adamantyl) acetate.
What is the SMILES notation for (2-ethynyl-2-adamantyl) acetate?
The canonical SMILES for (2-ethynyl-2-adamantyl) acetate is C#CC1(OC(C)=O)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethynyl-2-adamantyl) acetate?
The InChIKey is CDBKXUCTXRMDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-14(16-9(2)15)12-5-10-4-11(7-12)8-13(14)6-10/h1,10-13H,4-8H2,2H3.
What are the key properties of (2-ethynyl-2-adamantyl) acetate?
(2-ethynyl-2-adamantyl) acetate has a molecular weight of 218.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethynyl-2-adamantyl) acetate is sourced from PubChem (CID 594013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).