prop-2-enyl adamantane-1-carboxylate

C14H20O2 — CID 584872

IUPACprop-2-enyl adamantane-1-carboxylate
SMILESC=CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O2/c1-2-3-16-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h2,10-12H,1,3-9H2
InChIKeyUJXSFEWFDCWVHX-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.93
Rot. Bonds3

About prop-2-enyl adamantane-1-carboxylate

prop-2-enyl adamantane-1-carboxylate (PubChem CID 584872) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is prop-2-enyl adamantane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl adamantane-1-carboxylate
PubChem CID584872
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nameprop-2-enyl adamantane-1-carboxylate
SMILESC=CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O2/c1-2-3-16-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h2,10-12H,1,3-9H2
InChIKeyUJXSFEWFDCWVHX-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze prop-2-enyl adamantane-1-carboxylate 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 prop-2-enyl adamantane-1-carboxylate?
The IUPAC name of prop-2-enyl adamantane-1-carboxylate (CID 584872) is prop-2-enyl adamantane-1-carboxylate.
What is the SMILES notation for prop-2-enyl adamantane-1-carboxylate?
The canonical SMILES for prop-2-enyl adamantane-1-carboxylate is C=CCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of prop-2-enyl adamantane-1-carboxylate?
The InChIKey is UJXSFEWFDCWVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-3-16-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h2,10-12H,1,3-9H2.
What are the key properties of prop-2-enyl adamantane-1-carboxylate?
prop-2-enyl adamantane-1-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl adamantane-1-carboxylate is sourced from PubChem (CID 584872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).