methyl 2-ethenyl-1,4-dioxane-2-carboxylate

C8H12O4 — CID 86706068

IUPACmethyl 2-ethenyl-1,4-dioxane-2-carboxylate
SMILESC=CC1(C(=O)OC)COCCO1
InChIInChI=1S/C8H12O4/c1-3-8(7(9)10-2)6-11-4-5-12-8/h3H,1,4-6H2,2H3
InChIKeyJTCQOQFRSQOKQX-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.13
Rot. Bonds2

About methyl 2-ethenyl-1,4-dioxane-2-carboxylate

methyl 2-ethenyl-1,4-dioxane-2-carboxylate (PubChem CID 86706068) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2-ethenyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethenyl-1,4-dioxane-2-carboxylate
PubChem CID86706068
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2-ethenyl-1,4-dioxane-2-carboxylate
SMILESC=CC1(C(=O)OC)COCCO1
InChIInChI=1S/C8H12O4/c1-3-8(7(9)10-2)6-11-4-5-12-8/h3H,1,4-6H2,2H3
InChIKeyJTCQOQFRSQOKQX-UHFFFAOYSA-N
XLogP0.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.13
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 methyl 2-ethenyl-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl 2-ethenyl-1,4-dioxane-2-carboxylate (CID 86706068) is methyl 2-ethenyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-ethenyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-ethenyl-1,4-dioxane-2-carboxylate is C=CC1(C(=O)OC)COCCO1.
What is the InChIKey of methyl 2-ethenyl-1,4-dioxane-2-carboxylate?
The InChIKey is JTCQOQFRSQOKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-8(7(9)10-2)6-11-4-5-12-8/h3H,1,4-6H2,2H3.
What are the key properties of methyl 2-ethenyl-1,4-dioxane-2-carboxylate?
methyl 2-ethenyl-1,4-dioxane-2-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 86706068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).