aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)

C33H51AlO21 — CID 159199648

IUPACaluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)
SMILESCC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].CC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].CC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].[Al+3]
InChIInChI=1S/3C11H18O7.Al/c3*1-6(2)17-11(18-7(3)4)10(15)16-5-8(12)9(13)14;/h3*6-7,11H,5H2,1-4H3,(H,13,14);/q;;;+3/p-3
InChIKeyKPCVWESDQQNVPG-UHFFFAOYSA-K
MW810.73 g/mol
LogP-3.31
Rot. Bonds24

About aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)

aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate) (PubChem CID 159199648) has the molecular formula C33H51AlO21 and a molecular weight of 810.73 g/mol. Its IUPAC name is aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate).

Molecular Properties

Compound Namealuminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)
PubChem CID159199648
Molecular FormulaC33H51AlO21
Molecular Weight810.73 g/mol
Exact Mass810.27
IUPAC Namealuminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)
SMILESCC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].CC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].CC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].[Al+3]
InChIInChI=1S/3C11H18O7.Al/c3*1-6(2)17-11(18-7(3)4)10(15)16-5-8(12)9(13)14;/h3*6-7,11H,5H2,1-4H3,(H,13,14);/q;;;+3/p-3
InChIKeyKPCVWESDQQNVPG-UHFFFAOYSA-K
XLogP-3.31
TPSA305.88 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.73
LogP ≤ 5-3.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)
CID 175606848
(2S,3S)-2,3-di(propan-2-yloxy)butanedioate
CID 91756441
carbonic acid;2-propan-2-yloxypropane
CID 158018053
1-propan-2-yloxyethyl 2-acetyloxypropanoate
CID 171574286
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
CID 172768104
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)
CID 18358722
bis(2,3-dioxobutyl) 2,3-dihydroxybutanedioate
CID 175242447
6-methyl-2-oxoheptanoate
CID 152759081
tetrakis(2,3-di(propan-2-yloxy)butanedioate);tetrakis(propan-2-olate);tris(titanium(4+))
CID 173319991
potassium 2-aminopropanoate
CID 21339510

Frequently Asked Questions

What is the IUPAC name of aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)?
The IUPAC name of aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate) (CID 159199648) is aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate).
What is the SMILES notation for aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)?
The canonical SMILES for aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate) is CC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].CC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].CC(C)OC(OC(C)C)C(=O)OCC(=O)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)?
The InChIKey is KPCVWESDQQNVPG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H18O7.Al/c3*1-6(2)17-11(18-7(3)4)10(15)16-5-8(12)9(13)14;/h3*6-7,11H,5H2,1-4H3,(H,13,14);/q;;;+3/p-3.
What are the key properties of aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)?
aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate) has a molecular weight of 810.73 g/mol, XLogP of -3.31, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate) is sourced from PubChem (CID 159199648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).