methyl 3-formyloxy-3-methylbutanoate

C7H12O4 — CID 22368434

IUPACmethyl 3-formyloxy-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)OC=O
InChIInChI=1S/C7H12O4/c1-7(2,11-5-8)4-6(9)10-3/h5H,4H2,1-3H3
InChIKeyMUAVAYMRXHNWLI-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.50
Rot. Bonds4

About methyl 3-formyloxy-3-methylbutanoate

methyl 3-formyloxy-3-methylbutanoate (PubChem CID 22368434) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 3-formyloxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-formyloxy-3-methylbutanoate
PubChem CID22368434
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 3-formyloxy-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)OC=O
InChIInChI=1S/C7H12O4/c1-7(2,11-5-8)4-6(9)10-3/h5H,4H2,1-3H3
InChIKeyMUAVAYMRXHNWLI-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyloxy-3-methylbutanoate?
The IUPAC name of methyl 3-formyloxy-3-methylbutanoate (CID 22368434) is methyl 3-formyloxy-3-methylbutanoate.
What is the SMILES notation for methyl 3-formyloxy-3-methylbutanoate?
The canonical SMILES for methyl 3-formyloxy-3-methylbutanoate is COC(=O)CC(C)(C)OC=O.
What is the InChIKey of methyl 3-formyloxy-3-methylbutanoate?
The InChIKey is MUAVAYMRXHNWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2,11-5-8)4-6(9)10-3/h5H,4H2,1-3H3.
What are the key properties of methyl 3-formyloxy-3-methylbutanoate?
methyl 3-formyloxy-3-methylbutanoate has a molecular weight of 160.17 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyloxy-3-methylbutanoate is sourced from PubChem (CID 22368434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).