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

C26H34O2 — CID 87583773

IUPAC1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane
SMILESC#CCOC12CC3CC(C1)CC(C14CC5CC(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C26H34O2/c1-3-5-27-25-13-19-7-20(14-25)10-23(9-19,17-25)24-11-21-8-22(12-24)16-26(15-21,18-24)28-6-4-2/h1-2,19-22H,5-18H2
InChIKeyFVDNTLDRSDDGPE-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.96
Rot. Bonds5

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

1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane (PubChem CID 87583773) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane.

Molecular Properties

Compound Name1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane
PubChem CID87583773
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane
SMILESC#CCOC12CC3CC(C1)CC(C14CC5CC(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C26H34O2/c1-3-5-27-25-13-19-7-20(14-25)10-23(9-19,17-25)24-11-21-8-22(12-24)16-26(15-21,18-24)28-6-4-2/h1-2,19-22H,5-18H2
InChIKeyFVDNTLDRSDDGPE-UHFFFAOYSA-N
XLogP4.96
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 ≤ 54.96
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-3-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The IUPAC name of 1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane (CID 87583773) is 1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane.
What is the SMILES notation for 1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The canonical SMILES for 1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane is C#CCOC12CC3CC(C1)CC(C14CC5CC(CC(OCC#C)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The InChIKey is FVDNTLDRSDDGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-3-5-27-25-13-19-7-20(14-25)10-23(9-19,17-25)24-11-21-8-22(12-24)16-26(15-21,18-24)28-6-4-2/h1-2,19-22H,5-18H2.
What are the key properties of 1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane?
1-prop-2-ynoxy-3-(3-prop-2-ynoxy-1-adamantyl)adamantane has a molecular weight of 378.56 g/mol, XLogP of 4.96, 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-3-(3-prop-2-ynoxy-1-adamantyl)adamantane is sourced from PubChem (CID 87583773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).