2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane

C12H22O2 — CID 71328386

IUPAC2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane
SMILESC=CC1(C)OCC(C)(C)C(C(C)C)O1
InChIInChI=1S/C12H22O2/c1-7-12(6)13-8-11(4,5)10(14-12)9(2)3/h7,9-10H,1,8H2,2-6H3
InChIKeyMTBBQHOOHBIWQL-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.99
Rot. Bonds2

About 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane

2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane (PubChem CID 71328386) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane
PubChem CID71328386
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane
SMILESC=CC1(C)OCC(C)(C)C(C(C)C)O1
InChIInChI=1S/C12H22O2/c1-7-12(6)13-8-11(4,5)10(14-12)9(2)3/h7,9-10H,1,8H2,2-6H3
InChIKeyMTBBQHOOHBIWQL-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane?
The IUPAC name of 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane (CID 71328386) is 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane.
What is the SMILES notation for 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane?
The canonical SMILES for 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane is C=CC1(C)OCC(C)(C)C(C(C)C)O1.
What is the InChIKey of 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane?
The InChIKey is MTBBQHOOHBIWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-12(6)13-8-11(4,5)10(14-12)9(2)3/h7,9-10H,1,8H2,2-6H3.
What are the key properties of 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane?
2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane has a molecular weight of 198.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 71328386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).