zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)

C22H30O6Zn — CID 175024070

IUPACzinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)
SMILESCCCCOC1C=CC=CC1C(=O)[O-].CCCCOC1C=CC=CC1C(=O)[O-].[Zn+2]
InChIInChI=1S/2C11H16O3.Zn/c2*1-2-3-8-14-10-7-5-4-6-9(10)11(12)13;/h2*4-7,9-10H,2-3,8H2,1H3,(H,12,13);/q;;+2/p-2
InChIKeyZJBYWWUKHOPTCI-UHFFFAOYSA-L
MW455.87 g/mol
LogP1.33
Rot. Bonds10

About zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)

zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate) (PubChem CID 175024070) has the molecular formula C22H30O6Zn and a molecular weight of 455.87 g/mol. Its IUPAC name is zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate).

Molecular Properties

Compound Namezinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)
PubChem CID175024070
Molecular FormulaC22H30O6Zn
Molecular Weight455.87 g/mol
Exact Mass454.13
IUPAC Namezinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)
SMILESCCCCOC1C=CC=CC1C(=O)[O-].CCCCOC1C=CC=CC1C(=O)[O-].[Zn+2]
InChIInChI=1S/2C11H16O3.Zn/c2*1-2-3-8-14-10-7-5-4-6-9(10)11(12)13;/h2*4-7,9-10H,2-3,8H2,1H3,(H,12,13);/q;;+2/p-2
InChIKeyZJBYWWUKHOPTCI-UHFFFAOYSA-L
XLogP1.33
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)?
The IUPAC name of zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate) (CID 175024070) is zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate).
What is the SMILES notation for zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)?
The canonical SMILES for zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate) is CCCCOC1C=CC=CC1C(=O)[O-].CCCCOC1C=CC=CC1C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)?
The InChIKey is ZJBYWWUKHOPTCI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H16O3.Zn/c2*1-2-3-8-14-10-7-5-4-6-9(10)11(12)13;/h2*4-7,9-10H,2-3,8H2,1H3,(H,12,13);/q;;+2/p-2.
What are the key properties of zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate)?
zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate) has a molecular weight of 455.87 g/mol, XLogP of 1.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(6-butoxycyclohexa-2,4-diene-1-carboxylate) is sourced from PubChem (CID 175024070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).