1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C20H26O3 — CID 3065684

IUPAC1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(C#CC(C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C20H26O3/c1-5-11-19-13-21-20(22-14-19,23-15-19)17-8-6-16(7-9-17)10-12-18(2,3)4/h6-9H,5,11,13-15H2,1-4H3
InChIKeyGJWLNQKYDPWQPK-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.06
Rot. Bonds3

About 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3065684) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3065684
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(C#CC(C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C20H26O3/c1-5-11-19-13-21-20(22-14-19,23-15-19)17-8-6-16(7-9-17)10-12-18(2,3)4/h6-9H,5,11,13-15H2,1-4H3
InChIKeyGJWLNQKYDPWQPK-UHFFFAOYSA-N
XLogP4.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane with MolForge

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Related Compounds

1-(4-Ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo(2.2.2)octane
CID 115223
2,6,7-Trioxabicyclo(2.2.2)octane-3-carbonitrile, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-
CID 183889
2,5,5-Trimethyl-2-phenyl-1,3-dioxane
CID 79409
4-(1,1-Dimethylethyl)-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane
CID 155394
Orthobenzoic acid, p-cyano-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175736
3,9-Diphenyl-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 241146
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895
2,6,7-Trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-
CID 176088
Orthobenzoic acid, cyclic ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol
CID 3053999
5,5-Diethyl-2-phenyl-1,3-dioxane
CID 232219
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
Silane, ((4-(4-(2-propenyl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3075947

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 3065684) is 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3ccc(C#CC(C)(C)C)cc3)(OC1)OC2.
What is the InChIKey of 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is GJWLNQKYDPWQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-5-11-19-13-21-20(22-14-19,23-15-19)17-8-6-16(7-9-17)10-12-18(2,3)4/h6-9H,5,11,13-15H2,1-4H3.
What are the key properties of 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 314.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbut-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3065684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).