1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane

C26H34O2 — CID 87583743

IUPAC1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane
SMILESC#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C26H34O2/c1-3-5-27-25-14-22-13-24(16-25,17-26(15-22,18-25)28-6-4-2)23-10-19-7-20(11-23)9-21(8-19)12-23/h1-2,19-22H,5-18H2
InChIKeyCYAUQMBKTCCXAC-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.96
Rot. Bonds5

About 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane

1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane (PubChem CID 87583743) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane.

Molecular Properties

Compound Name1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane
PubChem CID87583743
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane
SMILESC#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C26H34O2/c1-3-5-27-25-14-22-13-24(16-25,17-26(15-22,18-25)28-6-4-2)23-10-19-7-20(11-23)9-21(8-19)12-23/h1-2,19-22H,5-18H2
InChIKeyCYAUQMBKTCCXAC-UHFFFAOYSA-N
XLogP4.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)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-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane?
The IUPAC name of 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane (CID 87583743) is 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane.
What is the SMILES notation for 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane?
The canonical SMILES for 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane is C#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane?
The InChIKey is CYAUQMBKTCCXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-3-5-27-25-14-22-13-24(16-25,17-26(15-22,18-25)28-6-4-2)23-10-19-7-20(11-23)9-21(8-19)12-23/h1-2,19-22H,5-18H2.
What are the key properties of 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane?
1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane has a molecular weight of 378.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3,5-bis(prop-2-ynoxy)adamantane is sourced from PubChem (CID 87583743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).