(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane

C8H14O6 — CID 162307611

IUPAC(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.C4H10O2/c5-3(6)1-2-4(7)8;1-4(2,3)6-5/h1-2H,(H,5,6)(H,7,8);5H,1-3H3/b2-1-;
InChIKeyBXTGXWKSRIJYFE-ODZAUARKSA-N
MW206.19 g/mol
LogP0.99
Rot. Bonds2

About (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane

(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane (PubChem CID 162307611) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
PubChem CID162307611
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
SMILESCC(C)(C)OO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.C4H10O2/c5-3(6)1-2-4(7)8;1-4(2,3)6-5/h1-2H,(H,5,6)(H,7,8);5H,1-3H3/b2-1-;
InChIKeyBXTGXWKSRIJYFE-ODZAUARKSA-N
XLogP0.99
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane 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

(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane
CID 162190186
2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
(E)-but-2-enedioic acid;tert-butyl carbamate
CID 174561382
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796
(Z)-but-2-enedioic acid;manganese
CID 87121555
(E)-but-2-enedioic acid;iron
CID 5478817
tris(but-2-enedioic acid);hydrate
CID 173409563
CID 76552400
CID 76552400
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;hydrate
CID 86620054

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane?
The IUPAC name of (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane (CID 162307611) is (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane?
The canonical SMILES for (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane is CC(C)(C)OO.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane?
The InChIKey is BXTGXWKSRIJYFE-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.C4H10O2/c5-3(6)1-2-4(7)8;1-4(2,3)6-5/h1-2H,(H,5,6)(H,7,8);5H,1-3H3/b2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane?
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane has a molecular weight of 206.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane is sourced from PubChem (CID 162307611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).