1,3,5-tris(prop-2-enyl)adamantane

C19H28 — CID 154595706

IUPAC1,3,5-tris(prop-2-enyl)adamantane
SMILESC=CCC12CC3CC(CC=C)(C1)CC(CC=C)(C3)C2
InChIInChI=1S/C19H28/c1-4-7-17-10-16-11-18(13-17,8-5-2)15-19(12-16,14-17)9-6-3/h4-6,16H,1-3,7-15H2
InChIKeyBDUHEARMISUTPQ-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.67
Rot. Bonds6

About 1,3,5-tris(prop-2-enyl)adamantane

1,3,5-tris(prop-2-enyl)adamantane (PubChem CID 154595706) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1,3,5-tris(prop-2-enyl)adamantane.

Molecular Properties

Compound Name1,3,5-tris(prop-2-enyl)adamantane
PubChem CID154595706
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Name1,3,5-tris(prop-2-enyl)adamantane
SMILESC=CCC12CC3CC(CC=C)(C1)CC(CC=C)(C3)C2
InChIInChI=1S/C19H28/c1-4-7-17-10-16-11-18(13-17,8-5-2)15-19(12-16,14-17)9-6-3/h4-6,16H,1-3,7-15H2
InChIKeyBDUHEARMISUTPQ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(prop-2-enyl)adamantane?
The IUPAC name of 1,3,5-tris(prop-2-enyl)adamantane (CID 154595706) is 1,3,5-tris(prop-2-enyl)adamantane.
What is the SMILES notation for 1,3,5-tris(prop-2-enyl)adamantane?
The canonical SMILES for 1,3,5-tris(prop-2-enyl)adamantane is C=CCC12CC3CC(CC=C)(C1)CC(CC=C)(C3)C2.
What is the InChIKey of 1,3,5-tris(prop-2-enyl)adamantane?
The InChIKey is BDUHEARMISUTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28/c1-4-7-17-10-16-11-18(13-17,8-5-2)15-19(12-16,14-17)9-6-3/h4-6,16H,1-3,7-15H2.
What are the key properties of 1,3,5-tris(prop-2-enyl)adamantane?
1,3,5-tris(prop-2-enyl)adamantane has a molecular weight of 256.43 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(prop-2-enyl)adamantane is sourced from PubChem (CID 154595706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).