2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid

C8H12O5 — CID 73457546

IUPAC2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
SMILESCC(C)(C)OC(=CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-8(2,3)13-5(7(11)12)4-6(9)10/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyCSODEDPWNMZWSR-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.85
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid

2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid (PubChem CID 73457546) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
PubChem CID73457546
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
SMILESCC(C)(C)OC(=CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-8(2,3)13-5(7(11)12)4-6(9)10/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyCSODEDPWNMZWSR-UHFFFAOYSA-N
XLogP0.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxy]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

Related Compounds

2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 154028323
(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid
CID 87586983
(E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid
CID 87476781
(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
CID 150717548
(E)-2-perchloryloxybut-2-enedioic acid
CID 142671444
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
(E)-but-2-enedioic acid;tert-butyl carbamate
CID 174561382
(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid
CID 87446125
2-(2-ethoxyethoxy)but-2-enedioic acid
CID 173452193
2-butylperoxybut-2-enedioic acid
CID 54529508
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl acetate
CID 159704758

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid (CID 73457546) is 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid is CC(C)(C)OC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid?
The InChIKey is CSODEDPWNMZWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-8(2,3)13-5(7(11)12)4-6(9)10/h4H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid?
2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid is sourced from PubChem (CID 73457546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).