[bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate

C25H30O15Sn — CID 141124032

IUPAC[bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate
SMILESCCCC[Sn](OC(=O)C(=O)C(C(C)=O)C(C)=O)(OC(=O)C(=O)C(C(C)=O)C(C)=O)OC(=O)C(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/3C7H8O5.C4H9.Sn/c3*1-3(8)5(4(2)9)6(10)7(11)12;1-3-4-2;/h3*5H,1-2H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyMTXGSCJGFUGBNH-UHFFFAOYSA-K
MW689.21 g/mol
LogP-0.56
Rot. Bonds18

About [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate

[bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate (PubChem CID 141124032) has the molecular formula C25H30O15Sn and a molecular weight of 689.21 g/mol. Its IUPAC name is [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate.

Molecular Properties

Compound Name[bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate
PubChem CID141124032
Molecular FormulaC25H30O15Sn
Molecular Weight689.21 g/mol
Exact Mass690.06
IUPAC Name[bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate
SMILESCCCC[Sn](OC(=O)C(=O)C(C(C)=O)C(C)=O)(OC(=O)C(=O)C(C(C)=O)C(C)=O)OC(=O)C(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/3C7H8O5.C4H9.Sn/c3*1-3(8)5(4(2)9)6(10)7(11)12;1-3-4-2;/h3*5H,1-2H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyMTXGSCJGFUGBNH-UHFFFAOYSA-K
XLogP-0.56
TPSA232.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.21
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[dodecyl-bis(2-methylprop-2-enoyloxy)stannyl] 2-methylprop-2-enoate
CID 139683682
[(3-acetyl-2,4-dioxopentanoyl)oxy-butoxyalumanyl] 3-acetyl-2,4-dioxopentanoate
CID 141414337
O-[butyl-di(propanethioyloxy)stannyl] propanethioate
CID 139915092
[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate
CID 140505069
[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate
CID 139668459
butyl 2-acetyl-3-oxobutanoate
CID 4571459
4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate
CID 53428600
[di(butanoyloxy)-dodecylstannyl] butanoate
CID 139676665
[di(dodecanoyloxy)-hexylstannyl] dodecanoate
CID 141110881
[octyl-di(pentanoyloxy)stannyl] pentanoate
CID 71337905
[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate
CID 139864420

Frequently Asked Questions

What is the IUPAC name of [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate?
The IUPAC name of [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate (CID 141124032) is [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate.
What is the SMILES notation for [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate?
The canonical SMILES for [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate is CCCC[Sn](OC(=O)C(=O)C(C(C)=O)C(C)=O)(OC(=O)C(=O)C(C(C)=O)C(C)=O)OC(=O)C(=O)C(C(C)=O)C(C)=O.
What is the InChIKey of [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate?
The InChIKey is MTXGSCJGFUGBNH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H8O5.C4H9.Sn/c3*1-3(8)5(4(2)9)6(10)7(11)12;1-3-4-2;/h3*5H,1-2H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3.
What are the key properties of [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate?
[bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate has a molecular weight of 689.21 g/mol, XLogP of -0.56, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[(3-acetyl-2,4-dioxopentanoyl)oxy]-butylstannyl] 3-acetyl-2,4-dioxopentanoate is sourced from PubChem (CID 141124032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).