2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride

C10H17Cl2OTi- — CID 87977543

IUPAC2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCOC(CC)C1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C10H15O.2ClH.Ti/c1-3-10(11-4-2)9-7-5-6-8-9;;;/h5,7,10H,3-4,6H2,1-2H3;2*1H;/q-1;;;
InChIKeyXKNAKBSOFBGOOU-UHFFFAOYSA-N
MW272.02 g/mol
LogP3.33
Rot. Bonds4

About 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride

2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87977543) has the molecular formula C10H17Cl2OTi- and a molecular weight of 272.02 g/mol. Its IUPAC name is 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID87977543
Molecular FormulaC10H17Cl2OTi-
Molecular Weight272.02 g/mol
Exact Mass271.01
IUPAC Name2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCOC(CC)C1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C10H15O.2ClH.Ti/c1-3-10(11-4-2)9-7-5-6-8-9;;;/h5,7,10H,3-4,6H2,1-2H3;2*1H;/q-1;;;
InChIKeyXKNAKBSOFBGOOU-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.02
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride (CID 87977543) is 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride is CCOC(CC)C1=[C-]CC=C1.Cl.Cl.[Ti].
What is the InChIKey of 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is XKNAKBSOFBGOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O.2ClH.Ti/c1-3-10(11-4-2)9-7-5-6-8-9;;;/h5,7,10H,3-4,6H2,1-2H3;2*1H;/q-1;;;.
What are the key properties of 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 272.02 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87977543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).