[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride

C14H18Cl2OTi — CID 87493797

IUPAC[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride
SMILESCC1=CC(C)=C(c2ccccc2CO)C1.Cl.Cl.[Ti]
InChIInChI=1S/C14H16O.2ClH.Ti/c1-10-7-11(2)14(8-10)13-6-4-3-5-12(13)9-15;;;/h3-7,15H,8-9H2,1-2H3;2*1H;
InChIKeyPSKXXFKGGBUYPN-UHFFFAOYSA-N
MW321.07 g/mol
LogP4.14
Rot. Bonds2

About [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride

[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride (PubChem CID 87493797) has the molecular formula C14H18Cl2OTi and a molecular weight of 321.07 g/mol. Its IUPAC name is [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride.

Molecular Properties

Compound Name[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride
PubChem CID87493797
Molecular FormulaC14H18Cl2OTi
Molecular Weight321.07 g/mol
Exact Mass320.02
IUPAC Name[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride
SMILESCC1=CC(C)=C(c2ccccc2CO)C1.Cl.Cl.[Ti]
InChIInChI=1S/C14H16O.2ClH.Ti/c1-10-7-11(2)14(8-10)13-6-4-3-5-12(13)9-15;;;/h3-7,15H,8-9H2,1-2H3;2*1H;
InChIKeyPSKXXFKGGBUYPN-UHFFFAOYSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.07
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride?
The IUPAC name of [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride (CID 87493797) is [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride.
What is the SMILES notation for [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride?
The canonical SMILES for [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride is CC1=CC(C)=C(c2ccccc2CO)C1.Cl.Cl.[Ti].
What is the InChIKey of [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride?
The InChIKey is PSKXXFKGGBUYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.2ClH.Ti/c1-10-7-11(2)14(8-10)13-6-4-3-5-12(13)9-15;;;/h3-7,15H,8-9H2,1-2H3;2*1H;.
What are the key properties of [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride?
[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride has a molecular weight of 321.07 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methanol;titanium;dihydrochloride is sourced from PubChem (CID 87493797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).