1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane

C26H34O2 — CID 87584844

IUPAC1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane
SMILESC#CCOC12CC3CC(CC(C3)C1C1C3CC4CC(C3)CC1(OCC#C)C4)C2
InChIInChI=1S/C26H34O2/c1-3-5-27-25-13-17-7-18(14-25)10-21(9-17)23(25)24-22-11-19-8-20(12-22)16-26(24,15-19)28-6-4-2/h1-2,17-24H,5-16H2
InChIKeyOCITTWWGDCQJPB-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.68
Rot. Bonds5

About 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane

1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane (PubChem CID 87584844) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane.

Molecular Properties

Compound Name1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane
PubChem CID87584844
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane
SMILESC#CCOC12CC3CC(CC(C3)C1C1C3CC4CC(C3)CC1(OCC#C)C4)C2
InChIInChI=1S/C26H34O2/c1-3-5-27-25-13-17-7-18(14-25)10-21(9-17)23(25)24-22-11-19-8-20(12-22)16-26(24,15-19)28-6-4-2/h1-2,17-24H,5-16H2
InChIKeyOCITTWWGDCQJPB-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane?
The IUPAC name of 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane (CID 87584844) is 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane.
What is the SMILES notation for 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane?
The canonical SMILES for 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane is C#CCOC12CC3CC(CC(C3)C1C1C3CC4CC(C3)CC1(OCC#C)C4)C2.
What is the InChIKey of 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane?
The InChIKey is OCITTWWGDCQJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-3-5-27-25-13-17-7-18(14-25)10-21(9-17)23(25)24-22-11-19-8-20(12-22)16-26(24,15-19)28-6-4-2/h1-2,17-24H,5-16H2.
What are the key properties of 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane?
1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane has a molecular weight of 378.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynoxy-2-(1-prop-2-ynoxy-2-adamantyl)adamantane is sourced from PubChem (CID 87584844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).