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

C18H18O8Zn — CID 170845352

IUPACzinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
SMILESCC(=O)C1(O)C=CC=CC1C(=O)[O-].CC(=O)C1(O)C=CC=CC1C(=O)[O-].[Zn+2]
InChIInChI=1S/2C9H10O4.Zn/c2*1-6(10)9(13)5-3-2-4-7(9)8(11)12;/h2*2-5,7,13H,1H3,(H,11,12);/q;;+2/p-2
InChIKeyGZPXHMJPGWIANJ-UHFFFAOYSA-L
MW427.72 g/mol
LogP-2.41
Rot. Bonds4

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

zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate) (PubChem CID 170845352) has the molecular formula C18H18O8Zn and a molecular weight of 427.72 g/mol. Its IUPAC name is zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate).

Molecular Properties

Compound Namezinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
PubChem CID170845352
Molecular FormulaC18H18O8Zn
Molecular Weight427.72 g/mol
Exact Mass426.03
IUPAC Namezinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
SMILESCC(=O)C1(O)C=CC=CC1C(=O)[O-].CC(=O)C1(O)C=CC=CC1C(=O)[O-].[Zn+2]
InChIInChI=1S/2C9H10O4.Zn/c2*1-6(10)9(13)5-3-2-4-7(9)8(11)12;/h2*2-5,7,13H,1H3,(H,11,12);/q;;+2/p-2
InChIKeyGZPXHMJPGWIANJ-UHFFFAOYSA-L
XLogP-2.41
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.72
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)?
The IUPAC name of zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate) (CID 170845352) is zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate).
What is the SMILES notation for zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)?
The canonical SMILES for zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate) is CC(=O)C1(O)C=CC=CC1C(=O)[O-].CC(=O)C1(O)C=CC=CC1C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)?
The InChIKey is GZPXHMJPGWIANJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O4.Zn/c2*1-6(10)9(13)5-3-2-4-7(9)8(11)12;/h2*2-5,7,13H,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)?
zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate) has a molecular weight of 427.72 g/mol, XLogP of -2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate) is sourced from PubChem (CID 170845352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).