6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride

C18H25Cl2OTi — CID 87976062

IUPAC6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCCCOC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H25O.2ClH.Ti/c1-5-14-19-18(13-9-8-10-15(18)2)17(3,4)16-11-6-7-12-16;;;/h6,8-11H,5,7,13-14H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyYKGBYETYEBPEIB-UHFFFAOYSA-L
MW376.17 g/mol
LogP-1.22
Rot. Bonds5

About 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride

6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87976062) has the molecular formula C18H25Cl2OTi and a molecular weight of 376.17 g/mol. Its IUPAC name is 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87976062
Molecular FormulaC18H25Cl2OTi
Molecular Weight376.17 g/mol
Exact Mass375.08
IUPAC Name6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCCCOC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H25O.2ClH.Ti/c1-5-14-19-18(13-9-8-10-15(18)2)17(3,4)16-11-6-7-12-16;;;/h6,8-11H,5,7,13-14H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyYKGBYETYEBPEIB-UHFFFAOYSA-L
XLogP-1.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 5-1.22
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 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride (CID 87976062) is 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride is CCCOC1(C(C)(C)C2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is YKGBYETYEBPEIB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25O.2ClH.Ti/c1-5-14-19-18(13-9-8-10-15(18)2)17(3,4)16-11-6-7-12-16;;;/h6,8-11H,5,7,13-14H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride?
6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 376.17 g/mol, XLogP of -1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-1-methyl-6-propoxycyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).