4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane

C12H22O3 — CID 22011168

IUPAC4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane
SMILESC=CCOCC1(CC)CCOC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-5-8-13-10-12(6-2)7-9-14-11(3,4)15-12/h5H,1,6-10H2,2-4H3
InChIKeyALMXOSACQNGFDE-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.51
Rot. Bonds5

About 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane

4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane (PubChem CID 22011168) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane
PubChem CID22011168
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane
SMILESC=CCOCC1(CC)CCOC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-5-8-13-10-12(6-2)7-9-14-11(3,4)15-12/h5H,1,6-10H2,2-4H3
InChIKeyALMXOSACQNGFDE-UHFFFAOYSA-N
XLogP2.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.51
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 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane?
The IUPAC name of 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane (CID 22011168) is 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane?
The canonical SMILES for 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane is C=CCOCC1(CC)CCOC(C)(C)O1.
What is the InChIKey of 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane?
The InChIKey is ALMXOSACQNGFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-8-13-10-12(6-2)7-9-14-11(3,4)15-12/h5H,1,6-10H2,2-4H3.
What are the key properties of 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane?
4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane has a molecular weight of 214.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxane is sourced from PubChem (CID 22011168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).