2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid

C9H14O6 — CID 173321315

IUPAC2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid
SMILESCOC(C(=O)O)=C(C(=O)O)C(C)(C)OC
InChIInChI=1S/C9H14O6/c1-9(2,15-4)5(7(10)11)6(14-3)8(12)13/h1-4H3,(H,10,11)(H,12,13)
InChIKeyFPYJJKLOGVYUIO-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.48
Rot. Bonds5

About 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid

2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid (PubChem CID 173321315) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid
PubChem CID173321315
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid
SMILESCOC(C(=O)O)=C(C(=O)O)C(C)(C)OC
InChIInChI=1S/C9H14O6/c1-9(2,15-4)5(7(10)11)6(14-3)8(12)13/h1-4H3,(H,10,11)(H,12,13)
InChIKeyFPYJJKLOGVYUIO-UHFFFAOYSA-N
XLogP0.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid?
The IUPAC name of 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid (CID 173321315) is 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid?
The canonical SMILES for 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid is COC(C(=O)O)=C(C(=O)O)C(C)(C)OC.
What is the InChIKey of 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid?
The InChIKey is FPYJJKLOGVYUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2,15-4)5(7(10)11)6(14-3)8(12)13/h1-4H3,(H,10,11)(H,12,13).
What are the key properties of 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid?
2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid has a molecular weight of 218.20 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(2-methoxypropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 173321315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).