bis((E)-2-methylbut-2-enedioic acid);zirconium

C10H12O8Zr — CID 146019810

IUPACbis((E)-2-methylbut-2-enedioic acid);zirconium
SMILESC/C(=C/C(=O)O)C(=O)O.C/C(=C/C(=O)O)C(=O)O.[Zr]
InChIInChI=1S/2C5H6O4.Zr/c2*1-3(5(8)9)2-4(6)7;/h2*2H,1H3,(H,6,7)(H,8,9);/b2*3-2-;
InChIKeySAKSAYHRWHSASA-OZWADYBTSA-N
MW351.42 g/mol
LogP0.20
Rot. Bonds4

About bis((E)-2-methylbut-2-enedioic acid);zirconium

bis((E)-2-methylbut-2-enedioic acid);zirconium (PubChem CID 146019810) has the molecular formula C10H12O8Zr and a molecular weight of 351.42 g/mol. Its IUPAC name is bis((E)-2-methylbut-2-enedioic acid);zirconium.

Molecular Properties

Compound Namebis((E)-2-methylbut-2-enedioic acid);zirconium
PubChem CID146019810
Molecular FormulaC10H12O8Zr
Molecular Weight351.42 g/mol
Exact Mass349.96
IUPAC Namebis((E)-2-methylbut-2-enedioic acid);zirconium
SMILESC/C(=C/C(=O)O)C(=O)O.C/C(=C/C(=O)O)C(=O)O.[Zr]
InChIInChI=1S/2C5H6O4.Zr/c2*1-3(5(8)9)2-4(6)7;/h2*2H,1H3,(H,6,7)(H,8,9);/b2*3-2-;
InChIKeySAKSAYHRWHSASA-OZWADYBTSA-N
XLogP0.20
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
(Z)-2-methylbut-2-enedioic acid;pentanedioic acid
CID 175143944
di(propan-2-yl)tin;(Z)-2-methylbut-2-enedioic acid
CID 159532184
1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid
CID 174909115
2-methylbut-2-enedioic acid;phthalic acid
CID 67855060
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665

Frequently Asked Questions

What is the IUPAC name of bis((E)-2-methylbut-2-enedioic acid);zirconium?
The IUPAC name of bis((E)-2-methylbut-2-enedioic acid);zirconium (CID 146019810) is bis((E)-2-methylbut-2-enedioic acid);zirconium.
What is the SMILES notation for bis((E)-2-methylbut-2-enedioic acid);zirconium?
The canonical SMILES for bis((E)-2-methylbut-2-enedioic acid);zirconium is C/C(=C/C(=O)O)C(=O)O.C/C(=C/C(=O)O)C(=O)O.[Zr].
What is the InChIKey of bis((E)-2-methylbut-2-enedioic acid);zirconium?
The InChIKey is SAKSAYHRWHSASA-OZWADYBTSA-N. The full InChI is InChI=1S/2C5H6O4.Zr/c2*1-3(5(8)9)2-4(6)7;/h2*2H,1H3,(H,6,7)(H,8,9);/b2*3-2-;.
What are the key properties of bis((E)-2-methylbut-2-enedioic acid);zirconium?
bis((E)-2-methylbut-2-enedioic acid);zirconium has a molecular weight of 351.42 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-2-methylbut-2-enedioic acid);zirconium is sourced from PubChem (CID 146019810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).