bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane

C20H32HfO-2 — CID 175039320

IUPACbis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.COC.[Hf]
InChIInChI=1S/2C9H13.C2H6O.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;/q2*-1;;
InChIKeyHPLIJVOPWWXXSG-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.99
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane

bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane (PubChem CID 175039320) has the molecular formula C20H32HfO-2 and a molecular weight of 466.97 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane
PubChem CID175039320
Molecular FormulaC20H32HfO-2
Molecular Weight466.97 g/mol
Exact Mass468.19
IUPAC Namebis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.COC.[Hf]
InChIInChI=1S/2C9H13.C2H6O.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;/q2*-1;;
InChIKeyHPLIJVOPWWXXSG-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.99
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 bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane (CID 175039320) is bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.COC.[Hf].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane?
The InChIKey is HPLIJVOPWWXXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.C2H6O.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;/q2*-1;;.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane?
bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane has a molecular weight of 466.97 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);hafnium;methoxymethane is sourced from PubChem (CID 175039320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).