CID 57369572

C12H23AlO5-3 — CID 57369572

IUPAC—
SMILESCC(C)[O-].CC(C)[O-].CCOC(=O)C=C(C)[O-].[Al]
InChIInChI=1S/C6H10O3.2C3H7O.Al/c1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h4,7H,3H2,1-2H3;2*3H,1-2H3;/q;2*-1;/p-1
InChIKeyHAKNJRRTFCAEEC-UHFFFAOYSA-M
MW274.29 g/mol
LogP-1.06
Rot. Bonds2

About CID 57369572

CID 57369572 (PubChem CID 57369572) has the molecular formula C12H23AlO5-3 and a molecular weight of 274.29 g/mol.

Molecular Properties

Compound NameCID 57369572
PubChem CID57369572
Molecular FormulaC12H23AlO5-3
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Name—
SMILESCC(C)[O-].CC(C)[O-].CCOC(=O)C=C(C)[O-].[Al]
InChIInChI=1S/C6H10O3.2C3H7O.Al/c1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h4,7H,3H2,1-2H3;2*3H,1-2H3;/q;2*-1;/p-1
InChIKeyHAKNJRRTFCAEEC-UHFFFAOYSA-M
XLogP-1.06
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57369572?
The IUPAC name of CID 57369572 (CID 57369572) is not available.
What is the SMILES notation for CID 57369572?
The canonical SMILES for CID 57369572 is CC(C)[O-].CC(C)[O-].CCOC(=O)C=C(C)[O-].[Al].
What is the InChIKey of CID 57369572?
The InChIKey is HAKNJRRTFCAEEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3.2C3H7O.Al/c1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h4,7H,3H2,1-2H3;2*3H,1-2H3;/q;2*-1;/p-1.
What are the key properties of CID 57369572?
CID 57369572 has a molecular weight of 274.29 g/mol, XLogP of -1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57369572 is sourced from PubChem (CID 57369572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).