methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium

C22H44O8Ti — CID 87294049

IUPACmethanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium
SMILESCCCOC(=O)CC(=O)C(C)(C)C.CCCOC(=O)CC(=O)C(C)(C)C.CO.CO.[Ti]
InChIInChI=1S/2C10H18O3.2CH4O.Ti/c2*1-5-6-13-9(12)7-8(11)10(2,3)4;2*1-2;/h2*5-7H2,1-4H3;2*2H,1H3;
InChIKeyZNTMEAHXCIVKTG-UHFFFAOYSA-N
MW484.45 g/mol
LogP3.10
Rot. Bonds8

About methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium

methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium (PubChem CID 87294049) has the molecular formula C22H44O8Ti and a molecular weight of 484.45 g/mol. Its IUPAC name is methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium.

Molecular Properties

Compound Namemethanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium
PubChem CID87294049
Molecular FormulaC22H44O8Ti
Molecular Weight484.45 g/mol
Exact Mass484.25
IUPAC Namemethanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium
SMILESCCCOC(=O)CC(=O)C(C)(C)C.CCCOC(=O)CC(=O)C(C)(C)C.CO.CO.[Ti]
InChIInChI=1S/2C10H18O3.2CH4O.Ti/c2*1-5-6-13-9(12)7-8(11)10(2,3)4;2*1-2;/h2*5-7H2,1-4H3;2*2H,1H3;
InChIKeyZNTMEAHXCIVKTG-UHFFFAOYSA-N
XLogP3.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(propan-1-ol);bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium
CID 87293994
2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate
CID 19771509
3-oxo-3-propoxypropanoate
CID 71358122
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
lithium 3-oxo-3-propoxypropanoate
CID 87491607
butane;3-oxo-3-propoxypropanoate
CID 22486022
propyl 3-hydroxypropanoate
CID 12778693
propyl 3-methoxy-3-methylbutanoate
CID 103021036
potassium;dipropyl 2-oxobutanedioate;hydride
CID 173344043
methane;propyl butanoate
CID 157187060
propyl 2-fluoroacetate
CID 24957
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278

Frequently Asked Questions

What is the IUPAC name of methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium?
The IUPAC name of methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium (CID 87294049) is methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium.
What is the SMILES notation for methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium?
The canonical SMILES for methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium is CCCOC(=O)CC(=O)C(C)(C)C.CCCOC(=O)CC(=O)C(C)(C)C.CO.CO.[Ti].
What is the InChIKey of methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium?
The InChIKey is ZNTMEAHXCIVKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O3.2CH4O.Ti/c2*1-5-6-13-9(12)7-8(11)10(2,3)4;2*1-2;/h2*5-7H2,1-4H3;2*2H,1H3;.
What are the key properties of methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium?
methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium has a molecular weight of 484.45 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(propyl 4,4-dimethyl-3-oxopentanoate);titanium is sourced from PubChem (CID 87294049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).