5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane

C19H30O2 — CID 11808424

IUPAC5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
SMILESC#CCC1(CC(=C=CCC)C(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C19H30O2/c1-8-10-11-16(17(3,4)5)13-19(12-9-2)14-20-18(6,7)21-15-19/h2,10H,8,12-15H2,1,3-7H3
InChIKeyIUNKRRSHBTVPFC-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.71
Rot. Bonds4

About 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane

5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane (PubChem CID 11808424) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane.

Molecular Properties

Compound Name5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
PubChem CID11808424
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
SMILESC#CCC1(CC(=C=CCC)C(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C19H30O2/c1-8-10-11-16(17(3,4)5)13-19(12-9-2)14-20-18(6,7)21-15-19/h2,10H,8,12-15H2,1,3-7H3
InChIKeyIUNKRRSHBTVPFC-UHFFFAOYSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.71
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-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane?
The IUPAC name of 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane (CID 11808424) is 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane.
What is the SMILES notation for 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane?
The canonical SMILES for 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane is C#CCC1(CC(=C=CCC)C(C)(C)C)COC(C)(C)OC1.
What is the InChIKey of 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane?
The InChIKey is IUNKRRSHBTVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-8-10-11-16(17(3,4)5)13-19(12-9-2)14-20-18(6,7)21-15-19/h2,10H,8,12-15H2,1,3-7H3.
What are the key properties of 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane?
5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane has a molecular weight of 290.45 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane is sourced from PubChem (CID 11808424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).