(3E)-penta-1,3-diene;titanium(2+)

C5H8Ti+2 — CID 22149558

IUPAC(3E)-penta-1,3-diene;titanium(2+)
SMILESC=C/C=C/C.[Ti+2]
InChIInChI=1S/C5H8.Ti/c1-3-5-4-2;/h3-5H,1H2,2H3;/q;+2/b5-4+;
InChIKeyIQUIFCKVSZISBH-FXRZFVDSSA-N
MW115.99 g/mol
LogP1.75
Rot. Bonds1

About (3E)-penta-1,3-diene;titanium(2+)

(3E)-penta-1,3-diene;titanium(2+) (PubChem CID 22149558) has the molecular formula C5H8Ti+2 and a molecular weight of 115.99 g/mol. Its IUPAC name is (3E)-penta-1,3-diene;titanium(2+).

Molecular Properties

Compound Name(3E)-penta-1,3-diene;titanium(2+)
PubChem CID22149558
Molecular FormulaC5H8Ti+2
Molecular Weight115.99 g/mol
Exact Mass116.01
IUPAC Name(3E)-penta-1,3-diene;titanium(2+)
SMILESC=C/C=C/C.[Ti+2]
InChIInChI=1S/C5H8.Ti/c1-3-5-4-2;/h3-5H,1H2,2H3;/q;+2/b5-4+;
InChIKeyIQUIFCKVSZISBH-FXRZFVDSSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.99
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-penta-1,3-diene;titanium(2+)?
The IUPAC name of (3E)-penta-1,3-diene;titanium(2+) (CID 22149558) is (3E)-penta-1,3-diene;titanium(2+).
What is the SMILES notation for (3E)-penta-1,3-diene;titanium(2+)?
The canonical SMILES for (3E)-penta-1,3-diene;titanium(2+) is C=C/C=C/C.[Ti+2].
What is the InChIKey of (3E)-penta-1,3-diene;titanium(2+)?
The InChIKey is IQUIFCKVSZISBH-FXRZFVDSSA-N. The full InChI is InChI=1S/C5H8.Ti/c1-3-5-4-2;/h3-5H,1H2,2H3;/q;+2/b5-4+;.
What are the key properties of (3E)-penta-1,3-diene;titanium(2+)?
(3E)-penta-1,3-diene;titanium(2+) has a molecular weight of 115.99 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-penta-1,3-diene;titanium(2+) is sourced from PubChem (CID 22149558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).