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

C32H38O4 — CID 86637449

IUPAC1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane
SMILESC#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C32H38O4/c1-5-9-33-29-15-25-13-27(19-29,20-30(16-25,23-29)34-10-6-2)28-14-26-17-31(21-28,35-11-7-3)24-32(18-26,22-28)36-12-8-4/h1-4,25-26H,9-24H2
InChIKeyGANQJSIFECMMQA-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.51
Rot. Bonds9

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

1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane (PubChem CID 86637449) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane.

Molecular Properties

Compound Name1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane
PubChem CID86637449
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane
SMILESC#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C32H38O4/c1-5-9-33-29-15-25-13-27(19-29,20-30(16-25,23-29)34-10-6-2)28-14-26-17-31(21-28,35-11-7-3)24-32(18-26,22-28)36-12-8-4/h1-4,25-26H,9-24H2
InChIKeyGANQJSIFECMMQA-UHFFFAOYSA-N
XLogP4.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(prop-2-ynoxy)-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-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane?
The IUPAC name of 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane (CID 86637449) is 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane.
What is the SMILES notation for 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane?
The canonical SMILES for 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane is C#CCOC12CC3CC(OCC#C)(C1)CC(C14CC5CC(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-bis(prop-2-ynoxy)adamantane?
The InChIKey is GANQJSIFECMMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c1-5-9-33-29-15-25-13-27(19-29,20-30(16-25,23-29)34-10-6-2)28-14-26-17-31(21-28,35-11-7-3)24-32(18-26,22-28)36-12-8-4/h1-4,25-26H,9-24H2.
What are the key properties of 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane?
1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane has a molecular weight of 486.65 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(prop-2-ynoxy)-1-adamantyl]-3,5-bis(prop-2-ynoxy)adamantane is sourced from PubChem (CID 86637449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).