bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)

C19H29ClOZr — CID 21225743

IUPACbis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.COCl.[Zr+2]
InChIInChI=1S/2C9H13.CH3ClO.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;/h2*4,7H,2-3,5-6H2,1H3;1H3;/q2*-1;;+2
InChIKeyVXZFUEACFXQYKA-UHFFFAOYSA-N
MW400.12 g/mol
LogP6.52
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)

bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+) (PubChem CID 21225743) has the molecular formula C19H29ClOZr and a molecular weight of 400.12 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)
PubChem CID21225743
Molecular FormulaC19H29ClOZr
Molecular Weight400.12 g/mol
Exact Mass398.10
IUPAC Namebis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.COCl.[Zr+2]
InChIInChI=1S/2C9H13.CH3ClO.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;/h2*4,7H,2-3,5-6H2,1H3;1H3;/q2*-1;;+2
InChIKeyVXZFUEACFXQYKA-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.12
LogP ≤ 56.52
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);methyl hypochlorite;zirconium(2+)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+) (CID 21225743) is bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.COCl.[Zr+2].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)?
The InChIKey is VXZFUEACFXQYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.CH3ClO.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;/h2*4,7H,2-3,5-6H2,1H3;1H3;/q2*-1;;+2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+)?
bis(2-butylcyclopenta-1,3-diene);methyl hypochlorite;zirconium(2+) has a molecular weight of 400.12 g/mol, XLogP of 6.52, 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);methyl hypochlorite;zirconium(2+) is sourced from PubChem (CID 21225743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).