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

C11H19Cl2OTi- — CID 87976262

IUPAC2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCC(OC(C)C)C1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C11H17O.2ClH.Ti/c1-4-11(12-9(2)3)10-7-5-6-8-10;;;/h5,7,9,11H,4,6H2,1-3H3;2*1H;/q-1;;;
InChIKeyPYNILNPBFWNKDB-UHFFFAOYSA-N
MW286.05 g/mol
LogP3.72
Rot. Bonds4

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

2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87976262) has the molecular formula C11H19Cl2OTi- and a molecular weight of 286.05 g/mol. Its IUPAC name is 2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID87976262
Molecular FormulaC11H19Cl2OTi-
Molecular Weight286.05 g/mol
Exact Mass285.03
IUPAC Name2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCC(OC(C)C)C1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C11H17O.2ClH.Ti/c1-4-11(12-9(2)3)10-7-5-6-8-10;;;/h5,7,9,11H,4,6H2,1-3H3;2*1H;/q-1;;;
InChIKeyPYNILNPBFWNKDB-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 53.72
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-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride (CID 87976262) is 2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride is CCC(OC(C)C)C1=[C-]CC=C1.Cl.Cl.[Ti].
What is the InChIKey of 2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is PYNILNPBFWNKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O.2ClH.Ti/c1-4-11(12-9(2)3)10-7-5-6-8-10;;;/h5,7,9,11H,4,6H2,1-3H3;2*1H;/q-1;;;.
What are the key properties of 2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 286.05 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yloxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87976262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).