butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium

C14H26O4Zr — CID 87974478

IUPACbutyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium
SMILESCCCCOOC(=O)C(CC)(CC)C(=O)CCC.[Zr]
InChIInChI=1S/C14H26O4.Zr/c1-5-9-11-17-18-13(16)14(7-3,8-4)12(15)10-6-2;/h5-11H2,1-4H3;
InChIKeyPTCBCTSADKWRPP-UHFFFAOYSA-N
MW349.58 g/mol
LogP3.43
Rot. Bonds10

About butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium

butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium (PubChem CID 87974478) has the molecular formula C14H26O4Zr and a molecular weight of 349.58 g/mol. Its IUPAC name is butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium.

Molecular Properties

Compound Namebutyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium
PubChem CID87974478
Molecular FormulaC14H26O4Zr
Molecular Weight349.58 g/mol
Exact Mass348.09
IUPAC Namebutyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium
SMILESCCCCOOC(=O)C(CC)(CC)C(=O)CCC.[Zr]
InChIInChI=1S/C14H26O4.Zr/c1-5-9-11-17-18-13(16)14(7-3,8-4)12(15)10-6-2;/h5-11H2,1-4H3;
InChIKeyPTCBCTSADKWRPP-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
dibutyl butanediperoxoate
CID 154146674
3,3-diethylheptane-2,4-dione
CID 174496299
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
4-methylpentyl 2,2-diethylhexaneperoxoate
CID 154122493
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
bis(butylperoxy) carbonate
CID 87894849
2-pentoxyethyl 2,2-dimethylpropaneperoxoate
CID 87707832
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
2-butylperoxybut-2-enedioic acid
CID 54529508

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium?
The IUPAC name of butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium (CID 87974478) is butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium.
What is the SMILES notation for butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium?
The canonical SMILES for butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium is CCCCOOC(=O)C(CC)(CC)C(=O)CCC.[Zr].
What is the InChIKey of butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium?
The InChIKey is PTCBCTSADKWRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.Zr/c1-5-9-11-17-18-13(16)14(7-3,8-4)12(15)10-6-2;/h5-11H2,1-4H3;.
What are the key properties of butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium?
butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium has a molecular weight of 349.58 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-diethyl-3-oxohexaneperoxoate;zirconium is sourced from PubChem (CID 87974478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).