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

C32H38O4 — CID 87584595

IUPAC1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane
SMILESC#CCOC12CC3CC(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C32H38O4/c1-5-9-33-29-16-25-13-26(17-29)15-27(14-25,18-29)28-19-30(34-10-6-2)22-31(20-28,35-11-7-3)24-32(21-28,23-30)36-12-8-4/h1-4,25-26H,9-24H2
InChIKeyXMYKKLVCVJJBAP-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.51
Rot. Bonds9

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

1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane (PubChem CID 87584595) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is 1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane.

Molecular Properties

Compound Name1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane
PubChem CID87584595
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane
SMILESC#CCOC12CC3CC(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C32H38O4/c1-5-9-33-29-16-25-13-26(17-29)15-27(14-25,18-29)28-19-30(34-10-6-2)22-31(20-28,35-11-7-3)24-32(21-28,23-30)36-12-8-4/h1-4,25-26H,9-24H2
InChIKeyXMYKKLVCVJJBAP-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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The IUPAC name of 1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane (CID 87584595) is 1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane.
What is the SMILES notation for 1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The canonical SMILES for 1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane is C#CCOC12CC3CC(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The InChIKey is XMYKKLVCVJJBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c1-5-9-33-29-16-25-13-26(17-29)15-27(14-25,18-29)28-19-30(34-10-6-2)22-31(20-28,35-11-7-3)24-32(21-28,23-30)36-12-8-4/h1-4,25-26H,9-24H2.
What are the key properties of 1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane?
1,3,5-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)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-tris(prop-2-ynoxy)-7-(3-prop-2-ynoxy-1-adamantyl)adamantane is sourced from PubChem (CID 87584595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).