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

C29H36O3 — CID 87584594

IUPAC1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane
SMILESC#CCOC12CC3CC(C1)CC(C14CC5CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C29H36O3/c1-4-7-30-27-14-22-10-23(15-27)12-25(11-22,18-27)26-13-24-16-28(19-26,31-8-5-2)21-29(17-24,20-26)32-9-6-3/h1-3,22-24H,7-21H2
InChIKeyZEWQLUSULITNHD-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.74
Rot. Bonds7

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

1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane (PubChem CID 87584594) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane.

Molecular Properties

Compound Name1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane
PubChem CID87584594
Molecular FormulaC29H36O3
Molecular Weight432.60 g/mol
Exact Mass432.27
IUPAC Name1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane
SMILESC#CCOC12CC3CC(C1)CC(C14CC5CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C29H36O3/c1-4-7-30-27-14-22-10-23(15-27)12-25(11-22,18-27)26-13-24-16-28(19-26,31-8-5-2)21-29(17-24,20-26)32-9-6-3/h1-3,22-24H,7-21H2
InChIKeyZEWQLUSULITNHD-UHFFFAOYSA-N
XLogP4.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The IUPAC name of 1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane (CID 87584594) is 1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane.
What is the SMILES notation for 1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The canonical SMILES for 1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane is C#CCOC12CC3CC(C1)CC(C14CC5CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane?
The InChIKey is ZEWQLUSULITNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O3/c1-4-7-30-27-14-22-10-23(15-27)12-25(11-22,18-27)26-13-24-16-28(19-26,31-8-5-2)21-29(17-24,20-26)32-9-6-3/h1-3,22-24H,7-21H2.
What are the key properties of 1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane?
1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane has a molecular weight of 432.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-ynoxy)-5-(3-prop-2-ynoxy-1-adamantyl)adamantane is sourced from PubChem (CID 87584594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).