ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium

C15H30O6Ti — CID 171034835

IUPACethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)O.CCO.[Ti]
InChIInChI=1S/2C5H8O2.C3H8O.C2H6O.Ti/c2*1-4(6)3-5(2)7;1-3(2)4;1-2-3;/h2*3,6H,1-2H3;3-4H,1-2H3;3H,2H2,1H3;
InChIKeyWKWLCPMDJLTJLK-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.46
Rot. Bonds2

About ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium

ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium (PubChem CID 171034835) has the molecular formula C15H30O6Ti and a molecular weight of 354.27 g/mol. Its IUPAC name is ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium.

Molecular Properties

Compound Nameethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium
PubChem CID171034835
Molecular FormulaC15H30O6Ti
Molecular Weight354.27 g/mol
Exact Mass354.15
IUPAC Nameethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)O.CCO.[Ti]
InChIInChI=1S/2C5H8O2.C3H8O.C2H6O.Ti/c2*1-4(6)3-5(2)7;1-3(2)4;1-2-3;/h2*3,6H,1-2H3;3-4H,1-2H3;3H,2H2,1H3;
InChIKeyWKWLCPMDJLTJLK-UHFFFAOYSA-N
XLogP2.46
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

ethanol;tris(4-hydroxypent-3-en-2-one);titanium
CID 176729441
bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium
CID 172782621
ethanol;4-hydroxypent-3-en-2-one;tantalum
CID 155886326
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
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
bis((Z)-4-hydroxypent-3-en-2-one);rhodium
CID 11358512
tris((Z)-4-hydroxypent-3-en-2-one);manganese(3+)
CID 6477710

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium?
The IUPAC name of ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium (CID 171034835) is ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium.
What is the SMILES notation for ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium?
The canonical SMILES for ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)O.CCO.[Ti].
What is the InChIKey of ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium?
The InChIKey is WKWLCPMDJLTJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2.C3H8O.C2H6O.Ti/c2*1-4(6)3-5(2)7;1-3(2)4;1-2-3;/h2*3,6H,1-2H3;3-4H,1-2H3;3H,2H2,1H3;.
What are the key properties of ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium?
ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium has a molecular weight of 354.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(4-hydroxypent-3-en-2-one);propan-2-ol;titanium is sourced from PubChem (CID 171034835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).