CID 162272100

C17H54Al2O12 — CID 162272100

IUPAC—
SMILESC.COCC(C)OCC(C)OC.COCC(C)OCC(C)OC.O.O.O.O.O.O.[AlH2].[Al]
InChIInChI=1S/2C8H18O3.CH4.2Al.6H2O.2H/c2*1-7(10-4)6-11-8(2)5-9-3;;;;;;;;;;;/h2*7-8H,5-6H2,1-4H3;1H4;;;6*1H2;;
InChIKeyHHHSGAOTFCZTJP-UHFFFAOYSA-N
MW504.57 g/mol
LogP-3.46
Rot. Bonds12

About CID 162272100

CID 162272100 (PubChem CID 162272100) has the molecular formula C17H54Al2O12 and a molecular weight of 504.57 g/mol.

Molecular Properties

Compound NameCID 162272100
PubChem CID162272100
Molecular FormulaC17H54Al2O12
Molecular Weight504.57 g/mol
Exact Mass504.32
IUPAC Name—
SMILESC.COCC(C)OCC(C)OC.COCC(C)OCC(C)OC.O.O.O.O.O.O.[AlH2].[Al]
InChIInChI=1S/2C8H18O3.CH4.2Al.6H2O.2H/c2*1-7(10-4)6-11-8(2)5-9-3;;;;;;;;;;;/h2*7-8H,5-6H2,1-4H3;1H4;;;6*1H2;;
InChIKeyHHHSGAOTFCZTJP-UHFFFAOYSA-N
XLogP-3.46
TPSA244.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 5-3.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 162272100?
The IUPAC name of CID 162272100 (CID 162272100) is not available.
What is the SMILES notation for CID 162272100?
The canonical SMILES for CID 162272100 is C.COCC(C)OCC(C)OC.COCC(C)OCC(C)OC.O.O.O.O.O.O.[AlH2].[Al].
What is the InChIKey of CID 162272100?
The InChIKey is HHHSGAOTFCZTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O3.CH4.2Al.6H2O.2H/c2*1-7(10-4)6-11-8(2)5-9-3;;;;;;;;;;;/h2*7-8H,5-6H2,1-4H3;1H4;;;6*1H2;;.
What are the key properties of CID 162272100?
CID 162272100 has a molecular weight of 504.57 g/mol, XLogP of -3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162272100 is sourced from PubChem (CID 162272100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).