methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate

C9H10O4 — CID 82654733

IUPACmethyl 3-(4-methylfuran-2-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C)co1
InChIInChI=1S/C9H10O4/c1-6-3-8(13-5-6)7(10)4-9(11)12-2/h3,5H,4H2,1-2H3
InChIKeyZEGVCGLPCJZVRT-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.33
Rot. Bonds3

About methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate

methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate (PubChem CID 82654733) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylfuran-2-yl)-3-oxopropanoate
PubChem CID82654733
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 3-(4-methylfuran-2-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C)co1
InChIInChI=1S/C9H10O4/c1-6-3-8(13-5-6)7(10)4-9(11)12-2/h3,5H,4H2,1-2H3
InChIKeyZEGVCGLPCJZVRT-UHFFFAOYSA-N
XLogP1.33
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate (CID 82654733) is methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate is COC(=O)CC(=O)c1cc(C)co1.
What is the InChIKey of methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate?
The InChIKey is ZEGVCGLPCJZVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-6-3-8(13-5-6)7(10)4-9(11)12-2/h3,5H,4H2,1-2H3.
What are the key properties of methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate?
methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate has a molecular weight of 182.17 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylfuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 82654733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).