2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid

C12H20O6 — CID 54046559

IUPAC2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid
SMILESCOC(C)(C)C(C(=O)O)=C(C(=O)O)C(C)(C)OC
InChIInChI=1S/C12H20O6/c1-11(2,17-5)7(9(13)14)8(10(15)16)12(3,4)18-6/h1-6H3,(H,13,14)(H,15,16)
InChIKeyLPYWDDRZGJFZSK-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.30
Rot. Bonds6

About 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid

2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid (PubChem CID 54046559) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid
PubChem CID54046559
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid
SMILESCOC(C)(C)C(C(=O)O)=C(C(=O)O)C(C)(C)OC
InChIInChI=1S/C12H20O6/c1-11(2,17-5)7(9(13)14)8(10(15)16)12(3,4)18-6/h1-6H3,(H,13,14)(H,15,16)
InChIKeyLPYWDDRZGJFZSK-UHFFFAOYSA-N
XLogP1.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid (CID 54046559) is 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid is COC(C)(C)C(C(=O)O)=C(C(=O)O)C(C)(C)OC.
What is the InChIKey of 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid?
The InChIKey is LPYWDDRZGJFZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2,17-5)7(9(13)14)8(10(15)16)12(3,4)18-6/h1-6H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid?
2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid has a molecular weight of 260.29 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methoxypropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 54046559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).