zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)

C45H80O7Zn — CID 11445729

IUPACzinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)
SMILESCC(O)C1=CC=CC(=O)C(=O)C1.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H36O2.C9H10O3.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(10)7-3-2-4-8(11)9(12)5-7;/h2*2-17H2,1H3,(H,19,20);2-4,6,10H,5H2,1H3;/q;;;+2/p-2
InChIKeyOGFLFNYQRWKBIO-UHFFFAOYSA-L
MW798.52 g/mol
LogP10.38
Rot. Bonds33

About zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)

zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate) (PubChem CID 11445729) has the molecular formula C45H80O7Zn and a molecular weight of 798.52 g/mol. Its IUPAC name is zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate).

Molecular Properties

Compound Namezinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)
PubChem CID11445729
Molecular FormulaC45H80O7Zn
Molecular Weight798.52 g/mol
Exact Mass796.52
IUPAC Namezinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)
SMILESCC(O)C1=CC=CC(=O)C(=O)C1.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H36O2.C9H10O3.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(10)7-3-2-4-8(11)9(12)5-7;/h2*2-17H2,1H3,(H,19,20);2-4,6,10H,5H2,1H3;/q;;;+2/p-2
InChIKeyOGFLFNYQRWKBIO-UHFFFAOYSA-L
XLogP10.38
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.52
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dizinc bis(octadecanoate)
CID 21187064
octadecanoate dihydroxide
CID 22409007
hexanoate;tris(propan-2-ol);zirconium
CID 87234011
zinc;cobalt(2+);bis(octadecanoate)
CID 159850249
trizinc;bis(octadecanoate);dicarbonate
CID 173241774
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
bis(chromium(3+));tetradecanoate;pentahydroxide
CID 138394583
dodecanoate;indium(3+);dihydroxide
CID 157264828
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum;azanium;zinc;octadecanoate;tetradecanoate
CID 19601869

Frequently Asked Questions

What is the IUPAC name of zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)?
The IUPAC name of zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate) (CID 11445729) is zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate).
What is the SMILES notation for zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)?
The canonical SMILES for zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate) is CC(O)C1=CC=CC(=O)C(=O)C1.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2].
What is the InChIKey of zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)?
The InChIKey is OGFLFNYQRWKBIO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.C9H10O3.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(10)7-3-2-4-8(11)9(12)5-7;/h2*2-17H2,1H3,(H,19,20);2-4,6,10H,5H2,1H3;/q;;;+2/p-2.
What are the key properties of zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)?
zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate) has a molecular weight of 798.52 g/mol, XLogP of 10.38, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate) is sourced from PubChem (CID 11445729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).