cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone

C7H9Cl2O2Ti- — CID 175233340

IUPACcyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone
SMILESCl[Ti]Cl.OCC1C=CC=C1.[CH-]=O
InChIInChI=1S/C6H8O.CHO.2ClH.Ti/c7-5-6-3-1-2-4-6;1-2;;;/h1-4,6-7H,5H2;1H;2*1H;/q;-1;;;+2/p-2
InChIKeyDXZOYPLIXMLGCX-UHFFFAOYSA-L
MW243.92 g/mol
LogP1.82
Rot. Bonds1

About cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone

cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone (PubChem CID 175233340) has the molecular formula C7H9Cl2O2Ti- and a molecular weight of 243.92 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone
PubChem CID175233340
Molecular FormulaC7H9Cl2O2Ti-
Molecular Weight243.92 g/mol
Exact Mass242.95
IUPAC Namecyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone
SMILESCl[Ti]Cl.OCC1C=CC=C1.[CH-]=O
InChIInChI=1S/C6H8O.CHO.2ClH.Ti/c7-5-6-3-1-2-4-6;1-2;;;/h1-4,6-7H,5H2;1H;2*1H;/q;-1;;;+2/p-2
InChIKeyDXZOYPLIXMLGCX-UHFFFAOYSA-L
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.92
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone?
The IUPAC name of cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone (CID 175233340) is cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone.
What is the SMILES notation for cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone?
The canonical SMILES for cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone is Cl[Ti]Cl.OCC1C=CC=C1.[CH-]=O.
What is the InChIKey of cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone?
The InChIKey is DXZOYPLIXMLGCX-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O.CHO.2ClH.Ti/c7-5-6-3-1-2-4-6;1-2;;;/h1-4,6-7H,5H2;1H;2*1H;/q;-1;;;+2/p-2.
What are the key properties of cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone?
cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone has a molecular weight of 243.92 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-ylmethanol;dichlorotitanium;methanone is sourced from PubChem (CID 175233340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).