bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium

C18H36O8Ti — CID 137316213

IUPACbis(4-ethoxy-4-hydroxybut-3-en-2-one);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*4,8H,3H2,1-2H3;2*3-4H,1-2H3;
InChIKeyVGXVLYVUNHPWMS-UHFFFAOYSA-N
MW428.35 g/mol
LogP2.79
Rot. Bonds6

About bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium

bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium (PubChem CID 137316213) has the molecular formula C18H36O8Ti and a molecular weight of 428.35 g/mol. Its IUPAC name is bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium.

Molecular Properties

Compound Namebis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium
PubChem CID137316213
Molecular FormulaC18H36O8Ti
Molecular Weight428.35 g/mol
Exact Mass428.19
IUPAC Namebis(4-ethoxy-4-hydroxybut-3-en-2-one);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*4,8H,3H2,1-2H3;2*3-4H,1-2H3;
InChIKeyVGXVLYVUNHPWMS-UHFFFAOYSA-N
XLogP2.79
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-ethoxy-4-hydroxybut-3-en-2-one;(E)-4-ethoxy-4-hydroxybut-3-en-2-one;bis(propan-2-ol);titanium
CID 137156391
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
CID 21022158
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium
CID 171034835
ethyl acetate;propan-2-ol;hydrate
CID 22041847
bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium
CID 172782621
ethyl acetate;ethyl hydrogen carbonate;propan-2-ol
CID 87097061
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
ethyl 2-hydroxypropanoate;sulfane
CID 162209332

Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium?
The IUPAC name of bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium (CID 137316213) is bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium.
What is the SMILES notation for bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium?
The canonical SMILES for bis(4-ethoxy-4-hydroxybut-3-en-2-one);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(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium?
The InChIKey is VGXVLYVUNHPWMS-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*4,8H,3H2,1-2H3;2*3-4H,1-2H3;.
What are the key properties of bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium?
bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium has a molecular weight of 428.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxy-4-hydroxybut-3-en-2-one);bis(propan-2-ol);titanium is sourced from PubChem (CID 137316213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).