CID 174431811

C11H22AlO4 — CID 174431811

IUPAC—
SMILESCC(=O)CC(C)=O.CC(C)O[Al]OC(C)C
InChIInChI=1S/C5H8O2.2C3H7O.Al/c1-4(6)3-5(2)7;2*1-3(2)4;/h3H2,1-2H3;2*3H,1-2H3;/q;2*-1;+2
InChIKeyMITTZILNDONYCC-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.93
Rot. Bonds6

About CID 174431811

CID 174431811 (PubChem CID 174431811) has the molecular formula C11H22AlO4 and a molecular weight of 245.27 g/mol.

Molecular Properties

Compound NameCID 174431811
PubChem CID174431811
Molecular FormulaC11H22AlO4
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name—
SMILESCC(=O)CC(C)=O.CC(C)O[Al]OC(C)C
InChIInChI=1S/C5H8O2.2C3H7O.Al/c1-4(6)3-5(2)7;2*1-3(2)4;/h3H2,1-2H3;2*3H,1-2H3;/q;2*-1;+2
InChIKeyMITTZILNDONYCC-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 88807291
CID 87579488
CID 87579488
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
potassium pentane-2,4-dione
CID 19762724
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Frequently Asked Questions

What is the IUPAC name of CID 174431811?
The IUPAC name of CID 174431811 (CID 174431811) is not available.
What is the SMILES notation for CID 174431811?
The canonical SMILES for CID 174431811 is CC(=O)CC(C)=O.CC(C)O[Al]OC(C)C.
What is the InChIKey of CID 174431811?
The InChIKey is MITTZILNDONYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.2C3H7O.Al/c1-4(6)3-5(2)7;2*1-3(2)4;/h3H2,1-2H3;2*3H,1-2H3;/q;2*-1;+2.
What are the key properties of CID 174431811?
CID 174431811 has a molecular weight of 245.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174431811 is sourced from PubChem (CID 174431811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).