CID 6849360

C33H60AlO6 — CID 6849360

IUPAC—
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.[Al]
InChIInChI=1S/3C11H20O2.Al/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;
InChIKeyZARKMMHNJQLKGK-UHFFFAOYSA-N
MW579.82 g/mol
LogP8.89
Rot. Bonds3

About CID 6849360

CID 6849360 (PubChem CID 6849360) has the molecular formula C33H60AlO6 and a molecular weight of 579.82 g/mol.

Molecular Properties

Compound NameCID 6849360
PubChem CID6849360
Molecular FormulaC33H60AlO6
Molecular Weight579.82 g/mol
Exact Mass579.42
IUPAC Name—
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.[Al]
InChIInChI=1S/3C11H20O2.Al/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;
InChIKeyZARKMMHNJQLKGK-UHFFFAOYSA-N
XLogP8.89
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

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methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
CID 54675983
6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloct-4-en-3-one;silver;triethylphosphane
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bis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);4-hydroxy-5,5-dimethylhex-3-en-2-one;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(palladium);bis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one);bis(tri(propan-2-yl)phosphanium)
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Frequently Asked Questions

What is the IUPAC name of CID 6849360?
The IUPAC name of CID 6849360 (CID 6849360) is not available.
What is the SMILES notation for CID 6849360?
The canonical SMILES for CID 6849360 is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.[Al].
What is the InChIKey of CID 6849360?
The InChIKey is ZARKMMHNJQLKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H20O2.Al/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;.
What are the key properties of CID 6849360?
CID 6849360 has a molecular weight of 579.82 g/mol, XLogP of 8.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6849360 is sourced from PubChem (CID 6849360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).