bis(2,2,7-trimethyloctane-3,5-dione);zinc

C22H40O4Zn — CID 159095864

IUPACbis(2,2,7-trimethyloctane-3,5-dione);zinc
SMILESCC(C)CC(=O)CC(=O)C(C)(C)C.CC(C)CC(=O)CC(=O)C(C)(C)C.[Zn]
InChIInChI=1S/2C11H20O2.Zn/c2*1-8(2)6-9(12)7-10(13)11(3,4)5;/h2*8H,6-7H2,1-5H3;
InChIKeyKCQUKWBNBSYDMR-UHFFFAOYSA-N
MW433.95 g/mol
LogP5.21
Rot. Bonds8

About bis(2,2,7-trimethyloctane-3,5-dione);zinc

bis(2,2,7-trimethyloctane-3,5-dione);zinc (PubChem CID 159095864) has the molecular formula C22H40O4Zn and a molecular weight of 433.95 g/mol. Its IUPAC name is bis(2,2,7-trimethyloctane-3,5-dione);zinc.

Molecular Properties

Compound Namebis(2,2,7-trimethyloctane-3,5-dione);zinc
PubChem CID159095864
Molecular FormulaC22H40O4Zn
Molecular Weight433.95 g/mol
Exact Mass432.22
IUPAC Namebis(2,2,7-trimethyloctane-3,5-dione);zinc
SMILESCC(C)CC(=O)CC(=O)C(C)(C)C.CC(C)CC(=O)CC(=O)C(C)(C)C.[Zn]
InChIInChI=1S/2C11H20O2.Zn/c2*1-8(2)6-9(12)7-10(13)11(3,4)5;/h2*8H,6-7H2,1-5H3;
InChIKeyKCQUKWBNBSYDMR-UHFFFAOYSA-N
XLogP5.21
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.95
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one
CID 158719628
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
1-(tert-butylamino)-5-methylhexan-3-one
CID 116557850
2,7,7-trimethyloctan-4-one
CID 62619842
2,9-dimethyldecane-4,6-dione
CID 152780076
acetic acid;2,6-dimethylheptan-4-one
CID 135383464

Frequently Asked Questions

What is the IUPAC name of bis(2,2,7-trimethyloctane-3,5-dione);zinc?
The IUPAC name of bis(2,2,7-trimethyloctane-3,5-dione);zinc (CID 159095864) is bis(2,2,7-trimethyloctane-3,5-dione);zinc.
What is the SMILES notation for bis(2,2,7-trimethyloctane-3,5-dione);zinc?
The canonical SMILES for bis(2,2,7-trimethyloctane-3,5-dione);zinc is CC(C)CC(=O)CC(=O)C(C)(C)C.CC(C)CC(=O)CC(=O)C(C)(C)C.[Zn].
What is the InChIKey of bis(2,2,7-trimethyloctane-3,5-dione);zinc?
The InChIKey is KCQUKWBNBSYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O2.Zn/c2*1-8(2)6-9(12)7-10(13)11(3,4)5;/h2*8H,6-7H2,1-5H3;.
What are the key properties of bis(2,2,7-trimethyloctane-3,5-dione);zinc?
bis(2,2,7-trimethyloctane-3,5-dione);zinc has a molecular weight of 433.95 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,7-trimethyloctane-3,5-dione);zinc is sourced from PubChem (CID 159095864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).