3-methoxypropanal;titanium

C4H8O2Ti — CID 87154259

IUPAC3-methoxypropanal;titanium
SMILESCOCCC=O.[Ti]
InChIInChI=1S/C4H8O2.Ti/c1-6-4-2-3-5;/h3H,2,4H2,1H3;
InChIKeyPLCIVVBUJPRIEG-UHFFFAOYSA-N
MW135.97 g/mol
LogP0.22
Rot. Bonds3

About 3-methoxypropanal;titanium

3-methoxypropanal;titanium (PubChem CID 87154259) has the molecular formula C4H8O2Ti and a molecular weight of 135.97 g/mol. Its IUPAC name is 3-methoxypropanal;titanium.

Molecular Properties

Compound Name3-methoxypropanal;titanium
PubChem CID87154259
Molecular FormulaC4H8O2Ti
Molecular Weight135.97 g/mol
Exact Mass136.00
IUPAC Name3-methoxypropanal;titanium
SMILESCOCCC=O.[Ti]
InChIInChI=1S/C4H8O2.Ti/c1-6-4-2-3-5;/h3H,2,4H2,1H3;
InChIKeyPLCIVVBUJPRIEG-UHFFFAOYSA-N
XLogP0.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.97
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropanal;titanium?
The IUPAC name of 3-methoxypropanal;titanium (CID 87154259) is 3-methoxypropanal;titanium.
What is the SMILES notation for 3-methoxypropanal;titanium?
The canonical SMILES for 3-methoxypropanal;titanium is COCCC=O.[Ti].
What is the InChIKey of 3-methoxypropanal;titanium?
The InChIKey is PLCIVVBUJPRIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.Ti/c1-6-4-2-3-5;/h3H,2,4H2,1H3;.
What are the key properties of 3-methoxypropanal;titanium?
3-methoxypropanal;titanium has a molecular weight of 135.97 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropanal;titanium is sourced from PubChem (CID 87154259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).