zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)

C16H26O10Zn — CID 87576637

IUPACzinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)
SMILESCOCC(C)OC(=O)CCC(=O)[O-].COCC(C)OC(=O)CCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C8H14O5.Zn/c2*1-6(5-12-2)13-8(11)4-3-7(9)10;/h2*6H,3-5H2,1-2H3,(H,9,10);/q;;+2/p-2
InChIKeyOMHMBAWJLLOPDP-UHFFFAOYSA-L
MW443.76 g/mol
LogP-1.81
Rot. Bonds12

About zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)

zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate) (PubChem CID 87576637) has the molecular formula C16H26O10Zn and a molecular weight of 443.76 g/mol. Its IUPAC name is zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate).

Molecular Properties

Compound Namezinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)
PubChem CID87576637
Molecular FormulaC16H26O10Zn
Molecular Weight443.76 g/mol
Exact Mass442.08
IUPAC Namezinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)
SMILESCOCC(C)OC(=O)CCC(=O)[O-].COCC(C)OC(=O)CCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C8H14O5.Zn/c2*1-6(5-12-2)13-8(11)4-3-7(9)10;/h2*6H,3-5H2,1-2H3,(H,9,10);/q;;+2/p-2
InChIKeyOMHMBAWJLLOPDP-UHFFFAOYSA-L
XLogP-1.81
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.76
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-methoxypropan-2-yl icosanoate
CID 91752077
dimethyl butanedioate;1-methoxypropan-2-yl acetate
CID 18699572
bis[1-(1-methoxypropan-2-yloxy)propan-2-yl] propanedioate
CID 131978337
1-(1-methoxypropan-2-yloxy)propan-2-yl nonanoate
CID 91732580
4-methoxy-4-oxobutanoate
CID 6930703
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561
1-methoxypropan-2-yl 2-sulfanylpropanoate
CID 91488591
butan-2-yl 4-methoxybutanoate
CID 134215761
4-methoxy-3-methylbutanoate
CID 22362636

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)?
The IUPAC name of zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate) (CID 87576637) is zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate).
What is the SMILES notation for zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)?
The canonical SMILES for zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate) is COCC(C)OC(=O)CCC(=O)[O-].COCC(C)OC(=O)CCC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)?
The InChIKey is OMHMBAWJLLOPDP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H14O5.Zn/c2*1-6(5-12-2)13-8(11)4-3-7(9)10;/h2*6H,3-5H2,1-2H3,(H,9,10);/q;;+2/p-2.
What are the key properties of zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate)?
zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate) has a molecular weight of 443.76 g/mol, XLogP of -1.81, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-(1-methoxypropan-2-yloxy)-4-oxobutanoate) is sourced from PubChem (CID 87576637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).