2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane

C12H18O2 — CID 11019739

IUPAC2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane
SMILESC#CCC1(CC=C)COC(C)(C)OC1
InChIInChI=1S/C12H18O2/c1-5-7-12(8-6-2)9-13-11(3,4)14-10-12/h1,6H,2,7-10H2,3-4H3
InChIKeyCCTBGXLTWQQVFM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.36
Rot. Bonds3

About 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane

2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane (PubChem CID 11019739) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane.

Molecular Properties

Compound Name2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane
PubChem CID11019739
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane
SMILESC#CCC1(CC=C)COC(C)(C)OC1
InChIInChI=1S/C12H18O2/c1-5-7-12(8-6-2)9-13-11(3,4)14-10-12/h1,6H,2,7-10H2,3-4H3
InChIKeyCCTBGXLTWQQVFM-UHFFFAOYSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane?
The IUPAC name of 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane (CID 11019739) is 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane.
What is the SMILES notation for 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane?
The canonical SMILES for 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane is C#CCC1(CC=C)COC(C)(C)OC1.
What is the InChIKey of 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane?
The InChIKey is CCTBGXLTWQQVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-7-12(8-6-2)9-13-11(3,4)14-10-12/h1,6H,2,7-10H2,3-4H3.
What are the key properties of 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane?
2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane has a molecular weight of 194.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-prop-2-enyl-5-prop-2-ynyl-1,3-dioxane is sourced from PubChem (CID 11019739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).