bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)

C22H42O6Zr — CID 159808494

IUPACbis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)
SMILESC=CC(=O)[O-].C=CC(=O)[O-].CCCCCCCCO.CCCCCCCCO.[Zr+2]
InChIInChI=1S/2C8H18O.2C3H4O2.Zr/c2*1-2-3-4-5-6-7-8-9;2*1-2-3(4)5;/h2*9H,2-8H2,1H3;2*2H,1H2,(H,4,5);/q;;;;+2/p-2
InChIKeyPNWOPSLFHBRBMI-UHFFFAOYSA-L
MW493.80 g/mol
LogP2.52
Rot. Bonds14

About bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)

bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+) (PubChem CID 159808494) has the molecular formula C22H42O6Zr and a molecular weight of 493.80 g/mol. Its IUPAC name is bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+).

Molecular Properties

Compound Namebis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)
PubChem CID159808494
Molecular FormulaC22H42O6Zr
Molecular Weight493.80 g/mol
Exact Mass492.20
IUPAC Namebis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)
SMILESC=CC(=O)[O-].C=CC(=O)[O-].CCCCCCCCO.CCCCCCCCO.[Zr+2]
InChIInChI=1S/2C8H18O.2C3H4O2.Zr/c2*1-2-3-4-5-6-7-8-9;2*1-2-3(4)5;/h2*9H,2-8H2,1H3;2*2H,1H2,(H,4,5);/q;;;;+2/p-2
InChIKeyPNWOPSLFHBRBMI-UHFFFAOYSA-L
XLogP2.52
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.80
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
sodium;octan-1-ol;acetate
CID 175533805
copper(1+);octadecanoate;prop-2-enoate
CID 22987501
magnesium;octadecanoate;prop-2-enoate
CID 22987518
zinc;nonanoate;prop-2-enoate
CID 161232725
decane;pentan-1-ol;prop-1-ene
CID 174418987
tetrakis(prop-2-enoate);tin(4+);trihexylalumane
CID 174668720
butan-1-amine;prop-2-enoate
CID 21324935
ethene;hexan-1-ol
CID 88694978
heptan-1-ol;nonan-1-ol
CID 160785033
undecan-1-ol
CID 122455065

Frequently Asked Questions

What is the IUPAC name of bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)?
The IUPAC name of bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+) (CID 159808494) is bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+).
What is the SMILES notation for bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)?
The canonical SMILES for bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+) is C=CC(=O)[O-].C=CC(=O)[O-].CCCCCCCCO.CCCCCCCCO.[Zr+2].
What is the InChIKey of bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)?
The InChIKey is PNWOPSLFHBRBMI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H18O.2C3H4O2.Zr/c2*1-2-3-4-5-6-7-8-9;2*1-2-3(4)5;/h2*9H,2-8H2,1H3;2*2H,1H2,(H,4,5);/q;;;;+2/p-2.
What are the key properties of bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)?
bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+) has a molecular weight of 493.80 g/mol, XLogP of 2.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+) is sourced from PubChem (CID 159808494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).