4-chlorobutanal;titanium

C4H7ClOTi — CID 87291324

IUPAC4-chlorobutanal;titanium
SMILESO=CCCCCl.[Ti]
InChIInChI=1S/C4H7ClO.Ti/c5-3-1-2-4-6;/h4H,1-3H2;
InChIKeyZHVBQDFESGEMJN-UHFFFAOYSA-N
MW154.42 g/mol
LogP1.20
Rot. Bonds3

About 4-chlorobutanal;titanium

4-chlorobutanal;titanium (PubChem CID 87291324) has the molecular formula C4H7ClOTi and a molecular weight of 154.42 g/mol. Its IUPAC name is 4-chlorobutanal;titanium.

Molecular Properties

Compound Name4-chlorobutanal;titanium
PubChem CID87291324
Molecular FormulaC4H7ClOTi
Molecular Weight154.42 g/mol
Exact Mass153.97
IUPAC Name4-chlorobutanal;titanium
SMILESO=CCCCCl.[Ti]
InChIInChI=1S/C4H7ClO.Ti/c5-3-1-2-4-6;/h4H,1-3H2;
InChIKeyZHVBQDFESGEMJN-UHFFFAOYSA-N
XLogP1.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.42
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutanal;titanium?
The IUPAC name of 4-chlorobutanal;titanium (CID 87291324) is 4-chlorobutanal;titanium.
What is the SMILES notation for 4-chlorobutanal;titanium?
The canonical SMILES for 4-chlorobutanal;titanium is O=CCCCCl.[Ti].
What is the InChIKey of 4-chlorobutanal;titanium?
The InChIKey is ZHVBQDFESGEMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO.Ti/c5-3-1-2-4-6;/h4H,1-3H2;.
What are the key properties of 4-chlorobutanal;titanium?
4-chlorobutanal;titanium has a molecular weight of 154.42 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutanal;titanium is sourced from PubChem (CID 87291324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).