1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane

C30H42O2 — CID 86637448

IUPAC1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane
SMILESC#CCOC12CC3(C)CC(C)(C1)CC(C14CC5(C)CC(C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C30H42O2/c1-7-9-31-29-17-23(3)11-24(4,18-29)14-27(13-23,21-29)28-15-25(5)12-26(6,16-28)20-30(19-25,22-28)32-10-8-2/h1-2H,9-22H2,3-6H3
InChIKeyUUTDIMXPVKIWNV-UHFFFAOYSA-N
MW434.66 g/mol
LogP6.52
Rot. Bonds5

About 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane

1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane (PubChem CID 86637448) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane.

Molecular Properties

Compound Name1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane
PubChem CID86637448
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane
SMILESC#CCOC12CC3(C)CC(C)(C1)CC(C14CC5(C)CC(C)(CC(OCC#C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C30H42O2/c1-7-9-31-29-17-23(3)11-24(4,18-29)14-27(13-23,21-29)28-15-25(5)12-26(6,16-28)20-30(19-25,22-28)32-10-8-2/h1-2H,9-22H2,3-6H3
InChIKeyUUTDIMXPVKIWNV-UHFFFAOYSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 56.52
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-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane?
The IUPAC name of 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane (CID 86637448) is 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane.
What is the SMILES notation for 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane?
The canonical SMILES for 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane is C#CCOC12CC3(C)CC(C)(C1)CC(C14CC5(C)CC(C)(CC(OCC#C)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane?
The InChIKey is UUTDIMXPVKIWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O2/c1-7-9-31-29-17-23(3)11-24(4,18-29)14-27(13-23,21-29)28-15-25(5)12-26(6,16-28)20-30(19-25,22-28)32-10-8-2/h1-2H,9-22H2,3-6H3.
What are the key properties of 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane?
1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane has a molecular weight of 434.66 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-7-prop-2-ynoxy-1-adamantyl)-3,5-dimethyl-7-prop-2-ynoxyadamantane is sourced from PubChem (CID 86637448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).