zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)

C16H22O8Zn — CID 160963047

IUPACzinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)
SMILESC=C(C)C(=O)OCC(C)C(=O)[O-].C=C(C)C(=O)OCC(C)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C8H12O4.Zn/c2*1-5(2)8(11)12-4-6(3)7(9)10;/h2*6H,1,4H2,2-3H3,(H,9,10);/q;;+2/p-2
InChIKeySXGGADGHSKSGGC-UHFFFAOYSA-L
MW407.73 g/mol
LogP-1.02
Rot. Bonds8

About zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)

zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate) (PubChem CID 160963047) has the molecular formula C16H22O8Zn and a molecular weight of 407.73 g/mol. Its IUPAC name is zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate).

Molecular Properties

Compound Namezinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)
PubChem CID160963047
Molecular FormulaC16H22O8Zn
Molecular Weight407.73 g/mol
Exact Mass406.06
IUPAC Namezinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)
SMILESC=C(C)C(=O)OCC(C)C(=O)[O-].C=C(C)C(=O)OCC(C)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C8H12O4.Zn/c2*1-5(2)8(11)12-4-6(3)7(9)10;/h2*6H,1,4H2,2-3H3,(H,9,10);/q;;+2/p-2
InChIKeySXGGADGHSKSGGC-UHFFFAOYSA-L
XLogP-1.02
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.73
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
3-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)propanoate
CID 122612020
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
ethane;2-methanidylpropyl 2-methylprop-2-enoate;tungsten(2+)
CID 20605307
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
1-(2-methylprop-2-enoyloxy)propan-2-yl sulfite
CID 175560298
(2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate
CID 165386922
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)?
The IUPAC name of zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate) (CID 160963047) is zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate).
What is the SMILES notation for zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)?
The canonical SMILES for zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate) is C=C(C)C(=O)OCC(C)C(=O)[O-].C=C(C)C(=O)OCC(C)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)?
The InChIKey is SXGGADGHSKSGGC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H12O4.Zn/c2*1-5(2)8(11)12-4-6(3)7(9)10;/h2*6H,1,4H2,2-3H3,(H,9,10);/q;;+2/p-2.
What are the key properties of zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)?
zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate) has a molecular weight of 407.73 g/mol, XLogP of -1.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate) is sourced from PubChem (CID 160963047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).