ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium

C16H32O8Ti — CID 176729456

IUPACethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
SMILESCCO.CCO.CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Ti]
InChIInChI=1S/2C6H10O3.2C2H6O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-2-3;/h2*4,7H,3H2,1-2H3;2*3H,2H2,1H3;
InChIKeyTXYVLCNTFGEOHP-UHFFFAOYSA-N
MW400.29 g/mol
LogP2.02
Rot. Bonds4

About ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium

ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium (PubChem CID 176729456) has the molecular formula C16H32O8Ti and a molecular weight of 400.29 g/mol. Its IUPAC name is ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium.

Molecular Properties

Compound Nameethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
PubChem CID176729456
Molecular FormulaC16H32O8Ti
Molecular Weight400.29 g/mol
Exact Mass400.16
IUPAC Nameethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
SMILESCCO.CCO.CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Ti]
InChIInChI=1S/2C6H10O3.2C2H6O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-2-3;/h2*4,7H,3H2,1-2H3;2*3H,2H2,1H3;
InChIKeyTXYVLCNTFGEOHP-UHFFFAOYSA-N
XLogP2.02
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 52.02
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

ethyl 3-hydroxybut-2-enoate
CID 54692957
ethanol;tris(4-hydroxypent-3-en-2-one);titanium
CID 176729441
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
butyl 3-hydroxybut-2-enoate
CID 86173564
ethanol;ethyl 2-oxoacetate
CID 160797373
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium
CID 176729444
methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium
CID 176729452
ethyl (Z)-3-chloro-4-hydroxybut-2-enoate
CID 10702187

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium?
The IUPAC name of ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium (CID 176729456) is ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium.
What is the SMILES notation for ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium?
The canonical SMILES for ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium is CCO.CCO.CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Ti].
What is the InChIKey of ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium?
The InChIKey is TXYVLCNTFGEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3.2C2H6O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-2-3;/h2*4,7H,3H2,1-2H3;2*3H,2H2,1H3;.
What are the key properties of ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium?
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium has a molecular weight of 400.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium is sourced from PubChem (CID 176729456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).