1-[(E)-prop-1-enyl]adamantane

C13H20 — CID 5368548

IUPAC1-[(E)-prop-1-enyl]adamantane
SMILESC/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h2-3,10-12H,4-9H2,1H3/b3-2+
InChIKeyKJONNQZAPZNSNI-NSCUHMNNSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds1

About 1-[(E)-prop-1-enyl]adamantane

1-[(E)-prop-1-enyl]adamantane (PubChem CID 5368548) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-[(E)-prop-1-enyl]adamantane.

Molecular Properties

Compound Name1-[(E)-prop-1-enyl]adamantane
PubChem CID5368548
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-[(E)-prop-1-enyl]adamantane
SMILESC/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h2-3,10-12H,4-9H2,1H3/b3-2+
InChIKeyKJONNQZAPZNSNI-NSCUHMNNSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(E)-prop-1-enyl]adamantane 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 1-[(E)-prop-1-enyl]adamantane?
The IUPAC name of 1-[(E)-prop-1-enyl]adamantane (CID 5368548) is 1-[(E)-prop-1-enyl]adamantane.
What is the SMILES notation for 1-[(E)-prop-1-enyl]adamantane?
The canonical SMILES for 1-[(E)-prop-1-enyl]adamantane is C/C=C/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(E)-prop-1-enyl]adamantane?
The InChIKey is KJONNQZAPZNSNI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H20/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h2-3,10-12H,4-9H2,1H3/b3-2+.
What are the key properties of 1-[(E)-prop-1-enyl]adamantane?
1-[(E)-prop-1-enyl]adamantane has a molecular weight of 176.30 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-prop-1-enyl]adamantane is sourced from PubChem (CID 5368548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).