1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane

C35H40O5 — CID 87584546

IUPAC1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane
SMILESC#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C35H40O5/c1-6-11-36-31-17-28-16-29(19-31,20-32(18-28,24-31)37-12-7-2)30-21-33(38-13-8-3)25-34(22-30,39-14-9-4)27-35(23-30,26-33)40-15-10-5/h1-5,28H,11-27H2
InChIKeyIECANCVSLYRISG-UHFFFAOYSA-N
MW540.70 g/mol
LogP4.28
Rot. Bonds11

About 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane

1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane (PubChem CID 87584546) has the molecular formula C35H40O5 and a molecular weight of 540.70 g/mol. Its IUPAC name is 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane.

Molecular Properties

Compound Name1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane
PubChem CID87584546
Molecular FormulaC35H40O5
Molecular Weight540.70 g/mol
Exact Mass540.29
IUPAC Name1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane
SMILESC#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C35H40O5/c1-6-11-36-31-17-28-16-29(19-31,20-32(18-28,24-31)37-12-7-2)30-21-33(38-13-8-3)25-34(22-30,39-14-9-4)27-35(23-30,26-33)40-15-10-5/h1-5,28H,11-27H2
InChIKeyIECANCVSLYRISG-UHFFFAOYSA-N
XLogP4.28
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(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-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane?
The IUPAC name of 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane (CID 87584546) is 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane.
What is the SMILES notation for 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane?
The canonical SMILES for 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane is C#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane?
The InChIKey is IECANCVSLYRISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O5/c1-6-11-36-31-17-28-16-29(19-31,20-32(18-28,24-31)37-12-7-2)30-21-33(38-13-8-3)25-34(22-30,39-14-9-4)27-35(23-30,26-33)40-15-10-5/h1-5,28H,11-27H2.
What are the key properties of 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane?
1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane has a molecular weight of 540.70 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5,7-tris(prop-2-ynoxy)adamantane is sourced from PubChem (CID 87584546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).