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

C9H15Cl2OTi- — CID 87976721

IUPAC2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCC(OC)C1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C9H13O.2ClH.Ti/c1-3-9(10-2)8-6-4-5-7-8;;;/h4,6,9H,3,5H2,1-2H3;2*1H;/q-1;;;
InChIKeyBONWLHFUIIDCAK-UHFFFAOYSA-N
MW257.99 g/mol
LogP2.94
Rot. Bonds3

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

2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87976721) has the molecular formula C9H15Cl2OTi- and a molecular weight of 257.99 g/mol. Its IUPAC name is 2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID87976721
Molecular FormulaC9H15Cl2OTi-
Molecular Weight257.99 g/mol
Exact Mass257.00
IUPAC Name2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCC(OC)C1=[C-]CC=C1.Cl.Cl.[Ti]
InChIInChI=1S/C9H13O.2ClH.Ti/c1-3-9(10-2)8-6-4-5-7-8;;;/h4,6,9H,3,5H2,1-2H3;2*1H;/q-1;;;
InChIKeyBONWLHFUIIDCAK-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.99
LogP ≤ 52.94
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-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride (CID 87976721) is 2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride is CCC(OC)C1=[C-]CC=C1.Cl.Cl.[Ti].
What is the InChIKey of 2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is BONWLHFUIIDCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O.2ClH.Ti/c1-3-9(10-2)8-6-4-5-7-8;;;/h4,6,9H,3,5H2,1-2H3;2*1H;/q-1;;;.
What are the key properties of 2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride?
2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 257.99 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87976721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).