bis(butan-2-yl 3-oxobutaneperoxoate);titanium

C16H28O8Ti — CID 159822417

IUPACbis(butan-2-yl 3-oxobutaneperoxoate);titanium
SMILESCCC(C)OOC(=O)CC(C)=O.CCC(C)OOC(=O)CC(C)=O.[Ti]
InChIInChI=1S/2C8H14O4.Ti/c2*1-4-7(3)11-12-8(10)5-6(2)9;/h2*7H,4-5H2,1-3H3;
InChIKeyNMKISLMDLHZKFV-UHFFFAOYSA-N
MW396.26 g/mol
LogP2.48
Rot. Bonds10

About bis(butan-2-yl 3-oxobutaneperoxoate);titanium

bis(butan-2-yl 3-oxobutaneperoxoate);titanium (PubChem CID 159822417) has the molecular formula C16H28O8Ti and a molecular weight of 396.26 g/mol. Its IUPAC name is bis(butan-2-yl 3-oxobutaneperoxoate);titanium.

Molecular Properties

Compound Namebis(butan-2-yl 3-oxobutaneperoxoate);titanium
PubChem CID159822417
Molecular FormulaC16H28O8Ti
Molecular Weight396.26 g/mol
Exact Mass396.13
IUPAC Namebis(butan-2-yl 3-oxobutaneperoxoate);titanium
SMILESCCC(C)OOC(=O)CC(C)=O.CCC(C)OOC(=O)CC(C)=O.[Ti]
InChIInChI=1S/2C8H14O4.Ti/c2*1-4-7(3)11-12-8(10)5-6(2)9;/h2*7H,4-5H2,1-3H3;
InChIKeyNMKISLMDLHZKFV-UHFFFAOYSA-N
XLogP2.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

bis(propan-2-yl 3-oxobutaneperoxoate);titanium
CID 87089765
dibutan-2-yl hexanediperoxoate
CID 137374497
butan-2-yl octaneperoxoate
CID 151142810
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
di(butan-2-yloxy)alumane;pentane-2,4-dione
CID 175346513
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
butan-2-yl butan-2-ylperoxycarbonyloxy carbonate
CID 171636508
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
2-pentan-2-yloxyethyl 3-oxobutanoate
CID 59193436
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
butan-2-one;2-hydroperoxybutane
CID 162156312
1-silylethyl 3-oxobutanoate
CID 175146910

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-yl 3-oxobutaneperoxoate);titanium?
The IUPAC name of bis(butan-2-yl 3-oxobutaneperoxoate);titanium (CID 159822417) is bis(butan-2-yl 3-oxobutaneperoxoate);titanium.
What is the SMILES notation for bis(butan-2-yl 3-oxobutaneperoxoate);titanium?
The canonical SMILES for bis(butan-2-yl 3-oxobutaneperoxoate);titanium is CCC(C)OOC(=O)CC(C)=O.CCC(C)OOC(=O)CC(C)=O.[Ti].
What is the InChIKey of bis(butan-2-yl 3-oxobutaneperoxoate);titanium?
The InChIKey is NMKISLMDLHZKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O4.Ti/c2*1-4-7(3)11-12-8(10)5-6(2)9;/h2*7H,4-5H2,1-3H3;.
What are the key properties of bis(butan-2-yl 3-oxobutaneperoxoate);titanium?
bis(butan-2-yl 3-oxobutaneperoxoate);titanium has a molecular weight of 396.26 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-yl 3-oxobutaneperoxoate);titanium is sourced from PubChem (CID 159822417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).