ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate

C12H20O4 — CID 167732740

IUPACethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate
SMILESC=CCC1(C(=O)OCC)COC(C)(C)OC1
InChIInChI=1S/C12H20O4/c1-5-7-12(10(13)14-6-2)8-15-11(3,4)16-9-12/h5H,1,6-9H2,2-4H3
InChIKeyDCODIBPPULKTLN-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.89
Rot. Bonds4

About ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate

ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate (PubChem CID 167732740) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate
PubChem CID167732740
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate
SMILESC=CCC1(C(=O)OCC)COC(C)(C)OC1
InChIInChI=1S/C12H20O4/c1-5-7-12(10(13)14-6-2)8-15-11(3,4)16-9-12/h5H,1,6-9H2,2-4H3
InChIKeyDCODIBPPULKTLN-UHFFFAOYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate (CID 167732740) is ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate is C=CCC1(C(=O)OCC)COC(C)(C)OC1.
What is the InChIKey of ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate?
The InChIKey is DCODIBPPULKTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-7-12(10(13)14-6-2)8-15-11(3,4)16-9-12/h5H,1,6-9H2,2-4H3.
What are the key properties of ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate?
ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-prop-2-enyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 167732740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).