2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride

C11H18Cl2O2Ti — CID 174467670

IUPAC2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride
SMILESC1=CCC2CCCC2=C1.OCCO.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C9H12.C2H6O2.2ClH.Ti/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;/h1-2,4,9H,3,5-7H2;3-4H,1-2H2;2*1H;/q;;;;+2/p-2
InChIKeyCHSHQCNOVHEEEP-UHFFFAOYSA-L
MW301.04 g/mol
LogP-4.35
Rot. Bonds1

About 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride

2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride (PubChem CID 174467670) has the molecular formula C11H18Cl2O2Ti and a molecular weight of 301.04 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride
PubChem CID174467670
Molecular FormulaC11H18Cl2O2Ti
Molecular Weight301.04 g/mol
Exact Mass300.02
IUPAC Name2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride
SMILESC1=CCC2CCCC2=C1.OCCO.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C9H12.C2H6O2.2ClH.Ti/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;/h1-2,4,9H,3,5-7H2;3-4H,1-2H2;2*1H;/q;;;;+2/p-2
InChIKeyCHSHQCNOVHEEEP-UHFFFAOYSA-L
XLogP-4.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.04
LogP ≤ 5-4.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride (CID 174467670) is 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride is C1=CCC2CCCC2=C1.OCCO.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride?
The InChIKey is CHSHQCNOVHEEEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H12.C2H6O2.2ClH.Ti/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;/h1-2,4,9H,3,5-7H2;3-4H,1-2H2;2*1H;/q;;;;+2/p-2.
What are the key properties of 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride?
2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride has a molecular weight of 301.04 g/mol, XLogP of -4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride is sourced from PubChem (CID 174467670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).