bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium

C18H36O10Ti — CID 170842616

IUPACbis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium
SMILESCC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.OCCOCCO.OCCOCCO.[Ti]
InChIInChI=1S/2C5H8O2.2C4H10O3.Ti/c2*1-4(6)3-5(2)7;2*5-1-3-7-4-2-6;/h2*3,6H,1-2H3;2*5-6H,1-4H2;/b2*4-3-;;;
InChIKeyUWLQJEHZNGNULL-VGKOASNMSA-N
MW460.34 g/mol
LogP0.05
Rot. Bonds10

About bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium

bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium (PubChem CID 170842616) has the molecular formula C18H36O10Ti and a molecular weight of 460.34 g/mol. Its IUPAC name is bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium.

Molecular Properties

Compound Namebis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium
PubChem CID170842616
Molecular FormulaC18H36O10Ti
Molecular Weight460.34 g/mol
Exact Mass460.18
IUPAC Namebis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium
SMILESCC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.OCCOCCO.OCCOCCO.[Ti]
InChIInChI=1S/2C5H8O2.2C4H10O3.Ti/c2*1-4(6)3-5(2)7;2*5-1-3-7-4-2-6;/h2*3,6H,1-2H3;2*5-6H,1-4H2;/b2*4-3-;;;
InChIKeyUWLQJEHZNGNULL-VGKOASNMSA-N
XLogP0.05
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethanol;tris(4-hydroxypent-3-en-2-one);titanium
CID 176729441
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
4-hydroxypent-3-en-2-one;titanium
CID 162678859
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
acetic acid;acetyl ethaneperoxoate;2-(2-hydroxyethoxy)ethanol
CID 88742997
ethanol;4-hydroxypent-3-en-2-one;tantalum
CID 155886326
bis((Z)-4-hydroxypent-3-en-2-one);nickel
CID 5359853
tris((Z)-4-hydroxypent-3-en-2-one);manganese(3+)
CID 6477710
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
bis((Z)-4-hydroxypent-3-en-2-one);rhodium
CID 11358512

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium?
The IUPAC name of bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium (CID 170842616) is bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium.
What is the SMILES notation for bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium?
The canonical SMILES for bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium is CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.OCCOCCO.OCCOCCO.[Ti].
What is the InChIKey of bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium?
The InChIKey is UWLQJEHZNGNULL-VGKOASNMSA-N. The full InChI is InChI=1S/2C5H8O2.2C4H10O3.Ti/c2*1-4(6)3-5(2)7;2*5-1-3-7-4-2-6;/h2*3,6H,1-2H3;2*5-6H,1-4H2;/b2*4-3-;;;.
What are the key properties of bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium?
bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium has a molecular weight of 460.34 g/mol, XLogP of 0.05, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-hydroxyethoxy)ethanol);bis((Z)-4-hydroxypent-3-en-2-one);titanium is sourced from PubChem (CID 170842616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).