2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane

C10H18O3 — CID 134255054

IUPAC2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane
SMILESC=CCOCC1COC(C)(C)OC1
InChIInChI=1S/C10H18O3/c1-4-5-11-6-9-7-12-10(2,3)13-8-9/h4,9H,1,5-8H2,2-3H3
InChIKeyHEXVTPNWIUJEJC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.59
Rot. Bonds4

About 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane

2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane (PubChem CID 134255054) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane
PubChem CID134255054
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane
SMILESC=CCOCC1COC(C)(C)OC1
InChIInChI=1S/C10H18O3/c1-4-5-11-6-9-7-12-10(2,3)13-8-9/h4,9H,1,5-8H2,2-3H3
InChIKeyHEXVTPNWIUJEJC-UHFFFAOYSA-N
XLogP1.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane?
The IUPAC name of 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane (CID 134255054) is 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane.
What is the SMILES notation for 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane?
The canonical SMILES for 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane is C=CCOCC1COC(C)(C)OC1.
What is the InChIKey of 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane?
The InChIKey is HEXVTPNWIUJEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-11-6-9-7-12-10(2,3)13-8-9/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane?
2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane has a molecular weight of 186.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane is sourced from PubChem (CID 134255054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).