1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride

C17H23Cl2OTi- — CID 87977148

IUPAC1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride
SMILESCC(C1=[C-]CC=C1)c1ccccc1OC(C)(C)C.Cl.Cl.[Ti]
InChIInChI=1S/C17H21O.2ClH.Ti/c1-13(14-9-5-6-10-14)15-11-7-8-12-16(15)18-17(2,3)4;;;/h5,7-9,11-13H,6H2,1-4H3;2*1H;/q-1;;;
InChIKeyOHZVVPQIVMPFSS-UHFFFAOYSA-N
MW362.14 g/mol
LogP5.50
Rot. Bonds3

About 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride

1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride (PubChem CID 87977148) has the molecular formula C17H23Cl2OTi- and a molecular weight of 362.14 g/mol. Its IUPAC name is 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride.

Molecular Properties

Compound Name1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride
PubChem CID87977148
Molecular FormulaC17H23Cl2OTi-
Molecular Weight362.14 g/mol
Exact Mass361.06
IUPAC Name1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride
SMILESCC(C1=[C-]CC=C1)c1ccccc1OC(C)(C)C.Cl.Cl.[Ti]
InChIInChI=1S/C17H21O.2ClH.Ti/c1-13(14-9-5-6-10-14)15-11-7-8-12-16(15)18-17(2,3)4;;;/h5,7-9,11-13H,6H2,1-4H3;2*1H;/q-1;;;
InChIKeyOHZVVPQIVMPFSS-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.14
LogP ≤ 55.50
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 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride?
The IUPAC name of 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride (CID 87977148) is 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride.
What is the SMILES notation for 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride?
The canonical SMILES for 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride is CC(C1=[C-]CC=C1)c1ccccc1OC(C)(C)C.Cl.Cl.[Ti].
What is the InChIKey of 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride?
The InChIKey is OHZVVPQIVMPFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O.2ClH.Ti/c1-13(14-9-5-6-10-14)15-11-7-8-12-16(15)18-17(2,3)4;;;/h5,7-9,11-13H,6H2,1-4H3;2*1H;/q-1;;;.
What are the key properties of 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride?
1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride has a molecular weight of 362.14 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium;dihydrochloride is sourced from PubChem (CID 87977148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).