1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane

C26H34O2 — CID 87583816

IUPAC1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane
SMILESC#CCOC12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(OCC#C)C5)(C3)C2
InChIInChI=1S/C26H34O2/c1-3-5-27-25-13-20-8-21(14-25)12-24(11-20,17-25)23-22-9-18-7-19(10-22)16-26(23,15-18)28-6-4-2/h1-2,18-23H,5-17H2
InChIKeyPGHJFHDKHRIVHL-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.82
Rot. Bonds5

About 1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane

1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane (PubChem CID 87583816) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane.

Molecular Properties

Compound Name1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane
PubChem CID87583816
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane
SMILESC#CCOC12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(OCC#C)C5)(C3)C2
InChIInChI=1S/C26H34O2/c1-3-5-27-25-13-20-8-21(14-25)12-24(11-20,17-25)23-22-9-18-7-19(10-22)16-26(23,15-18)28-6-4-2/h1-2,18-23H,5-17H2
InChIKeyPGHJFHDKHRIVHL-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
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-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The IUPAC name of 1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane (CID 87583816) is 1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane.
What is the SMILES notation for 1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The canonical SMILES for 1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane is C#CCOC12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(OCC#C)C5)(C3)C2.
What is the InChIKey of 1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The InChIKey is PGHJFHDKHRIVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-3-5-27-25-13-20-8-21(14-25)12-24(11-20,17-25)23-22-9-18-7-19(10-22)16-26(23,15-18)28-6-4-2/h1-2,18-23H,5-17H2.
What are the key properties of 1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane?
1-prop-2-ynoxy-2-(3-prop-2-ynoxy-1-adamantyl)adamantane has a molecular weight of 378.56 g/mol, XLogP of 4.82, 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-(3-prop-2-ynoxy-1-adamantyl)adamantane is sourced from PubChem (CID 87583816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).