formic acid;methyl 1,4-dioxane-2-carboxylate

C7H12O6 — CID 143754061

IUPACformic acid;methyl 1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1COCCO1.O=CO
InChIInChI=1S/C6H10O4.CH2O2/c1-8-6(7)5-4-9-2-3-10-5;2-1-3/h5H,2-4H2,1H3;1H,(H,2,3)
InChIKeyAHUIATVQRDWPEA-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.72
Rot. Bonds1

About formic acid;methyl 1,4-dioxane-2-carboxylate

formic acid;methyl 1,4-dioxane-2-carboxylate (PubChem CID 143754061) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is formic acid;methyl 1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 1,4-dioxane-2-carboxylate
PubChem CID143754061
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Nameformic acid;methyl 1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1COCCO1.O=CO
InChIInChI=1S/C6H10O4.CH2O2/c1-8-6(7)5-4-9-2-3-10-5;2-1-3/h5H,2-4H2,1H3;1H,(H,2,3)
InChIKeyAHUIATVQRDWPEA-UHFFFAOYSA-N
XLogP-0.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-1,4-dioxane-2-carboxamide
CID 60756146
butyl 1,4-dioxane-2-carboxylate
CID 112727937
methyl 2-[1,4-dioxane-2-carbonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952638
methyl 1,3-dioxolane-2-carboxylate
CID 11815392
methyl 4-(methylamino)oxane-3-carboxylate
CID 83846285
1-(1,4-dioxan-2-yl)-2-ethoxyethanone
CID 115278581
methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate
CID 103492404
methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate
CID 47182071
N-[2-(propylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 62657483
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788
2-prop-1-en-2-yl-1,4-dioxane
CID 178036695
methyl (2R,4R)-4-fluorooxane-2-carboxylate
CID 45090783

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 1,4-dioxane-2-carboxylate?
The IUPAC name of formic acid;methyl 1,4-dioxane-2-carboxylate (CID 143754061) is formic acid;methyl 1,4-dioxane-2-carboxylate.
What is the SMILES notation for formic acid;methyl 1,4-dioxane-2-carboxylate?
The canonical SMILES for formic acid;methyl 1,4-dioxane-2-carboxylate is COC(=O)C1COCCO1.O=CO.
What is the InChIKey of formic acid;methyl 1,4-dioxane-2-carboxylate?
The InChIKey is AHUIATVQRDWPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.CH2O2/c1-8-6(7)5-4-9-2-3-10-5;2-1-3/h5H,2-4H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;methyl 1,4-dioxane-2-carboxylate?
formic acid;methyl 1,4-dioxane-2-carboxylate has a molecular weight of 192.17 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 1,4-dioxane-2-carboxylate is sourced from PubChem (CID 143754061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).