bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane

C22H36HfO-2 — CID 175392923

IUPACbis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane
SMILESCCCCC1=CCC(C)=[C-]1.CCCCC1=CCC(C)=[C-]1.COC.[Hf]
InChIInChI=1S/2C10H15.C2H6O.Hf/c2*1-3-4-5-10-7-6-9(2)8-10;1-3-2;/h2*7H,3-6H2,1-2H3;1-2H3;/q2*-1;;
InChIKeyGBQLVOYFSCYBFA-UHFFFAOYSA-N
MW495.02 g/mol
LogP6.77
Rot. Bonds6

About bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane

bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane (PubChem CID 175392923) has the molecular formula C22H36HfO-2 and a molecular weight of 495.02 g/mol. Its IUPAC name is bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane.

Molecular Properties

Compound Namebis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane
PubChem CID175392923
Molecular FormulaC22H36HfO-2
Molecular Weight495.02 g/mol
Exact Mass496.22
IUPAC Namebis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane
SMILESCCCCC1=CCC(C)=[C-]1.CCCCC1=CCC(C)=[C-]1.COC.[Hf]
InChIInChI=1S/2C10H15.C2H6O.Hf/c2*1-3-4-5-10-7-6-9(2)8-10;1-3-2;/h2*7H,3-6H2,1-2H3;1-2H3;/q2*-1;;
InChIKeyGBQLVOYFSCYBFA-UHFFFAOYSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)
CID 21099978
Bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)
CID 21225743
Bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)
CID 22278479
Bis(2-butylcyclopenta-1,3-diene);methylidenehafnium(2+)
CID 145832144
Hafnium;bis(2-methyl-3-propylcyclopenta-1,3-diene)
CID 173082217
Bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium
CID 173266465
Hafnium;bis(1-methyl-3-pentylcyclopenta-1,3-diene)
CID 173556568
Bis(1,2-dipropylcyclopenta-1,3-diene);hafnium
CID 173556590
Bis(1-butyl-3-methylcyclopenta-1,3-diene);methanolate;zirconium(4+)
CID 173674610
1-Cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;methoxymethane
CID 174862298
Bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane
CID 175039320
Bis(2-butylcyclopenta-1,3-diene);methoxymethane;zirconium(2+)
CID 175044374

Frequently Asked Questions

What is the IUPAC name of bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane?
The IUPAC name of bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane (CID 175392923) is bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane.
What is the SMILES notation for bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane?
The canonical SMILES for bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane is CCCCC1=CCC(C)=[C-]1.CCCCC1=CCC(C)=[C-]1.COC.[Hf].
What is the InChIKey of bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane?
The InChIKey is GBQLVOYFSCYBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.C2H6O.Hf/c2*1-3-4-5-10-7-6-9(2)8-10;1-3-2;/h2*7H,3-6H2,1-2H3;1-2H3;/q2*-1;;.
What are the key properties of bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane?
bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane has a molecular weight of 495.02 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane is sourced from PubChem (CID 175392923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).