tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)

C60H92O32Ti — CID 175773984

IUPACtetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)
SMILESCCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].[Ti+4]
InChIInChI=1S/4C15H24O8.Ti/c4*1-4-7-21-15(20)9-11(17)13(6-3)23-22-12(5-2)10(16)8-14(18)19;/h4*12-13H,4-9H2,1-3H3,(H,18,19);/q;;;;+4/p-4
InChIKeyWTUUZSWYCMOFOR-UHFFFAOYSA-J
MW1373.23 g/mol
LogP0.45
Rot. Bonds52

About tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)

tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+) (PubChem CID 175773984) has the molecular formula C60H92O32Ti and a molecular weight of 1373.23 g/mol. Its IUPAC name is tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+).

Molecular Properties

Compound Nametetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)
PubChem CID175773984
Molecular FormulaC60H92O32Ti
Molecular Weight1373.23 g/mol
Exact Mass1372.51
IUPAC Nametetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)
SMILESCCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].[Ti+4]
InChIInChI=1S/4C15H24O8.Ti/c4*1-4-7-21-15(20)9-11(17)13(6-3)23-22-12(5-2)10(16)8-14(18)19;/h4*12-13H,4-9H2,1-3H3,(H,18,19);/q;;;;+4/p-4
InChIKeyWTUUZSWYCMOFOR-UHFFFAOYSA-J
XLogP0.45
TPSA476.12 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds52
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.23
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

Analyze tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+) with MolForge

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Related Compounds

3-oxo-3-propoxypropanoate
CID 71358122
butane;3-oxo-3-propoxypropanoate
CID 22486022
lithium 3-oxo-3-propoxypropanoate
CID 87491607
propyl 4-fluoro-3-oxohexanoate
CID 18504197
cesium 3-oxo-3-pentoxypropanoate
CID 87493423
bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)
CID 175727695
potassium;dipropyl 2-oxobutanedioate;hydride
CID 173344043
2-(2-propoxyethoxy)ethyl 4-methyl-3-oxopentanoate
CID 141473312
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
propyl 3-hydroxypropanoate
CID 12778693
magnesium propyl carbonate
CID 22154995
calcium propyl carbonate
CID 158672692

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)?
The IUPAC name of tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+) (CID 175773984) is tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+).
What is the SMILES notation for tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)?
The canonical SMILES for tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+) is CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].CCCOC(=O)CC(=O)C(CC)OOC(CC)C(=O)CC(=O)[O-].[Ti+4].
What is the InChIKey of tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)?
The InChIKey is WTUUZSWYCMOFOR-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H24O8.Ti/c4*1-4-7-21-15(20)9-11(17)13(6-3)23-22-12(5-2)10(16)8-14(18)19;/h4*12-13H,4-9H2,1-3H3,(H,18,19);/q;;;;+4/p-4.
What are the key properties of tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)?
tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+) has a molecular weight of 1373.23 g/mol, XLogP of 0.45, 52 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+) is sourced from PubChem (CID 175773984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).