3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium

C12H18O7Ti — CID 162095027

IUPAC3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium
SMILESCCCC(=O)CC(=O)OOOC(=O)CC(=O)CCC.[Ti]
InChIInChI=1S/C12H18O7.Ti/c1-3-5-9(13)7-11(15)17-19-18-12(16)8-10(14)6-4-2;/h3-8H2,1-2H3;
InChIKeyZEDAWXGYPGHFIH-UHFFFAOYSA-N
MW322.14 g/mol
LogP1.44
Rot. Bonds10

About 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium

3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium (PubChem CID 162095027) has the molecular formula C12H18O7Ti and a molecular weight of 322.14 g/mol. Its IUPAC name is 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium.

Molecular Properties

Compound Name3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium
PubChem CID162095027
Molecular FormulaC12H18O7Ti
Molecular Weight322.14 g/mol
Exact Mass322.05
IUPAC Name3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium
SMILESCCCC(=O)CC(=O)OOOC(=O)CC(=O)CCC.[Ti]
InChIInChI=1S/C12H18O7.Ti/c1-3-5-9(13)7-11(15)17-19-18-12(16)8-10(14)6-4-2;/h3-8H2,1-2H3;
InChIKeyZEDAWXGYPGHFIH-UHFFFAOYSA-N
XLogP1.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium?
The IUPAC name of 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium (CID 162095027) is 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium.
What is the SMILES notation for 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium?
The canonical SMILES for 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium is CCCC(=O)CC(=O)OOOC(=O)CC(=O)CCC.[Ti].
What is the InChIKey of 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium?
The InChIKey is ZEDAWXGYPGHFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7.Ti/c1-3-5-9(13)7-11(15)17-19-18-12(16)8-10(14)6-4-2;/h3-8H2,1-2H3;.
What are the key properties of 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium?
3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium has a molecular weight of 322.14 g/mol, XLogP of 1.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexanoyloxy 3-oxohexaneperoxoate;titanium is sourced from PubChem (CID 162095027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).