CID 59042175

C14H22AlO4 — CID 59042175

IUPAC—
SMILESCC/C(C(C)=O)=C(\C)O[Al]O/C(C)=C(/CC)C(C)=O
InChIInChI=1S/2C7H12O2.Al/c2*1-4-7(5(2)8)6(3)9;/h2*8H,4H2,1-3H3;/q;;+2/p-2/b2*7-5-;
InChIKeyBQBUVMBMSDJPNT-AGRVASMDSA-L
MW281.31 g/mol
LogP3.10
Rot. Bonds8

About CID 59042175

CID 59042175 (PubChem CID 59042175) has the molecular formula C14H22AlO4 and a molecular weight of 281.31 g/mol.

Molecular Properties

Compound NameCID 59042175
PubChem CID59042175
Molecular FormulaC14H22AlO4
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name—
SMILESCC/C(C(C)=O)=C(\C)O[Al]O/C(C)=C(/CC)C(C)=O
InChIInChI=1S/2C7H12O2.Al/c2*1-4-7(5(2)8)6(3)9;/h2*8H,4H2,1-3H3;/q;;+2/p-2/b2*7-5-;
InChIKeyBQBUVMBMSDJPNT-AGRVASMDSA-L
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59042175?
The IUPAC name of CID 59042175 (CID 59042175) is not available.
What is the SMILES notation for CID 59042175?
The canonical SMILES for CID 59042175 is CC/C(C(C)=O)=C(\C)O[Al]O/C(C)=C(/CC)C(C)=O.
What is the InChIKey of CID 59042175?
The InChIKey is BQBUVMBMSDJPNT-AGRVASMDSA-L. The full InChI is InChI=1S/2C7H12O2.Al/c2*1-4-7(5(2)8)6(3)9;/h2*8H,4H2,1-3H3;/q;;+2/p-2/b2*7-5-;.
What are the key properties of CID 59042175?
CID 59042175 has a molecular weight of 281.31 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59042175 is sourced from PubChem (CID 59042175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).