5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane

C18H28O2 — CID 102280110

IUPAC5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane
SMILESCC#CCC1(CC=C=CC(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C18H28O2/c1-7-8-12-18(13-10-9-11-16(2,3)4)14-19-17(5,6)20-15-18/h10-11H,12-15H2,1-6H3
InChIKeyGPBQDTTVRRVGFF-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.32
Rot. Bonds3

About 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane

5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane (PubChem CID 102280110) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane
PubChem CID102280110
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane
SMILESCC#CCC1(CC=C=CC(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C18H28O2/c1-7-8-12-18(13-10-9-11-16(2,3)4)14-19-17(5,6)20-15-18/h10-11H,12-15H2,1-6H3
InChIKeyGPBQDTTVRRVGFF-UHFFFAOYSA-N
XLogP4.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.32
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 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane?
The IUPAC name of 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane (CID 102280110) is 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane is CC#CCC1(CC=C=CC(C)(C)C)COC(C)(C)OC1.
What is the InChIKey of 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane?
The InChIKey is GPBQDTTVRRVGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-7-8-12-18(13-10-9-11-16(2,3)4)14-19-17(5,6)20-15-18/h10-11H,12-15H2,1-6H3.
What are the key properties of 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane?
5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane has a molecular weight of 276.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-5-(5,5-dimethylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 102280110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).