bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium

C18H36O8Ti — CID 173023205

IUPACbis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.[Ti]
InChIInChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h2*3-4H2,1-2H3;2*3-4H,1-2H3;
InChIKeyNYMNUDKJWPAEAO-UHFFFAOYSA-N
MW428.35 g/mol
LogP1.83
Rot. Bonds6

About bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium

bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium (PubChem CID 173023205) has the molecular formula C18H36O8Ti and a molecular weight of 428.35 g/mol. Its IUPAC name is bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium.

Molecular Properties

Compound Namebis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
PubChem CID173023205
Molecular FormulaC18H36O8Ti
Molecular Weight428.35 g/mol
Exact Mass428.19
IUPAC Namebis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.[Ti]
InChIInChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h2*3-4H2,1-2H3;2*3-4H,1-2H3;
InChIKeyNYMNUDKJWPAEAO-UHFFFAOYSA-N
XLogP1.83
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 51.83
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

ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
Tris(ethylacetoacetato)aluminium
CID 6333145
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate
CID 87566945
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium?
The IUPAC name of bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium (CID 173023205) is bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium.
What is the SMILES notation for bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium?
The canonical SMILES for bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium is CC(C)O.CC(C)O.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.[Ti].
What is the InChIKey of bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium?
The InChIKey is NYMNUDKJWPAEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h2*3-4H2,1-2H3;2*3-4H,1-2H3;.
What are the key properties of bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium?
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium has a molecular weight of 428.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium is sourced from PubChem (CID 173023205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).