methyl 1,4-dioxane-2-carboxylate

C6H10O4 — CID 54431572

IUPACmethyl 1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1COCCO1
InChIInChI=1S/C6H10O4/c1-8-6(7)5-4-9-2-3-10-5/h5H,2-4H2,1H3
InChIKeyRZINJPRFHLZTNT-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.43
Rot. Bonds1

About methyl 1,4-dioxane-2-carboxylate

methyl 1,4-dioxane-2-carboxylate (PubChem CID 54431572) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methyl 1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dioxane-2-carboxylate
PubChem CID54431572
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namemethyl 1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1COCCO1
InChIInChI=1S/C6H10O4/c1-8-6(7)5-4-9-2-3-10-5/h5H,2-4H2,1H3
InChIKeyRZINJPRFHLZTNT-UHFFFAOYSA-N
XLogP-0.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dioxane-2-carboxylate?
The IUPAC name of methyl 1,4-dioxane-2-carboxylate (CID 54431572) is methyl 1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl 1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl 1,4-dioxane-2-carboxylate is COC(=O)C1COCCO1.
What is the InChIKey of methyl 1,4-dioxane-2-carboxylate?
The InChIKey is RZINJPRFHLZTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-8-6(7)5-4-9-2-3-10-5/h5H,2-4H2,1H3.
What are the key properties of methyl 1,4-dioxane-2-carboxylate?
methyl 1,4-dioxane-2-carboxylate has a molecular weight of 146.14 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dioxane-2-carboxylate is sourced from PubChem (CID 54431572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).