tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium

C40H64O4Ti — CID 177408471

IUPACtetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
SMILESCC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.[Ti]
InChIInChI=1S/4C10H16O.Ti/c4*1-10(2)8-4-3-7(6-11)9(10)5-8;/h4*3,8-9,11H,4-6H2,1-2H3;
InChIKeyLYTFBHBJFXEXDT-UHFFFAOYSA-N
MW656.82 g/mol
LogP7.88
Rot. Bonds4

About tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium

tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium (PubChem CID 177408471) has the molecular formula C40H64O4Ti and a molecular weight of 656.82 g/mol. Its IUPAC name is tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium.

Molecular Properties

Compound Nametetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
PubChem CID177408471
Molecular FormulaC40H64O4Ti
Molecular Weight656.82 g/mol
Exact Mass656.43
IUPAC Nametetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
SMILESCC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.[Ti]
InChIInChI=1S/4C10H16O.Ti/c4*1-10(2)8-4-3-7(6-11)9(10)5-8;/h4*3,8-9,11H,4-6H2,1-2H3;
InChIKeyLYTFBHBJFXEXDT-UHFFFAOYSA-N
XLogP7.88
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium?
The IUPAC name of tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium (CID 177408471) is tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium.
What is the SMILES notation for tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium?
The canonical SMILES for tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium is CC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.CC1(C)C2CC=C(CO)C1C2.[Ti].
What is the InChIKey of tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium?
The InChIKey is LYTFBHBJFXEXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H16O.Ti/c4*1-10(2)8-4-3-7(6-11)9(10)5-8;/h4*3,8-9,11H,4-6H2,1-2H3;.
What are the key properties of tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium?
tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium has a molecular weight of 656.82 g/mol, XLogP of 7.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium is sourced from PubChem (CID 177408471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).