ethanol;tris(4-hydroxypent-3-en-2-one);titanium

C17H30O7Ti — CID 176729441

IUPACethanol;tris(4-hydroxypent-3-en-2-one);titanium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCO.[Ti]
InChIInChI=1S/3C5H8O2.C2H6O.Ti/c3*1-4(6)3-5(2)7;1-2-3;/h3*3,6H,1-2H3;3H,2H2,1H3;
InChIKeyQMRXUBCEXLYDJZ-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.11
Rot. Bonds3

About ethanol;tris(4-hydroxypent-3-en-2-one);titanium

ethanol;tris(4-hydroxypent-3-en-2-one);titanium (PubChem CID 176729441) has the molecular formula C17H30O7Ti and a molecular weight of 394.29 g/mol. Its IUPAC name is ethanol;tris(4-hydroxypent-3-en-2-one);titanium.

Molecular Properties

Compound Nameethanol;tris(4-hydroxypent-3-en-2-one);titanium
PubChem CID176729441
Molecular FormulaC17H30O7Ti
Molecular Weight394.29 g/mol
Exact Mass394.15
IUPAC Nameethanol;tris(4-hydroxypent-3-en-2-one);titanium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCO.[Ti]
InChIInChI=1S/3C5H8O2.C2H6O.Ti/c3*1-4(6)3-5(2)7;1-2-3;/h3*3,6H,1-2H3;3H,2H2,1H3;
InChIKeyQMRXUBCEXLYDJZ-UHFFFAOYSA-N
XLogP3.11
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;tris(4-hydroxypent-3-en-2-one);titanium?
The IUPAC name of ethanol;tris(4-hydroxypent-3-en-2-one);titanium (CID 176729441) is ethanol;tris(4-hydroxypent-3-en-2-one);titanium.
What is the SMILES notation for ethanol;tris(4-hydroxypent-3-en-2-one);titanium?
The canonical SMILES for ethanol;tris(4-hydroxypent-3-en-2-one);titanium is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCO.[Ti].
What is the InChIKey of ethanol;tris(4-hydroxypent-3-en-2-one);titanium?
The InChIKey is QMRXUBCEXLYDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8O2.C2H6O.Ti/c3*1-4(6)3-5(2)7;1-2-3;/h3*3,6H,1-2H3;3H,2H2,1H3;.
What are the key properties of ethanol;tris(4-hydroxypent-3-en-2-one);titanium?
ethanol;tris(4-hydroxypent-3-en-2-one);titanium has a molecular weight of 394.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;tris(4-hydroxypent-3-en-2-one);titanium is sourced from PubChem (CID 176729441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).