zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)

C34H50O6Zn — CID 67892573

IUPACzinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
SMILESCC(C)CCCCCCCc1cccc(C(=O)O)c1[O-].CC(C)CCCCCCCc1cccc(C(=O)O)c1[O-].[Zn+2]
InChIInChI=1S/2C17H26O3.Zn/c2*1-13(2)9-6-4-3-5-7-10-14-11-8-12-15(16(14)18)17(19)20;/h2*8,11-13,18H,3-7,9-10H2,1-2H3,(H,19,20);/q;;+2/p-2
InChIKeyFKWVJTFPGNITCQ-UHFFFAOYSA-L
MW620.16 g/mol
LogP7.99
Rot. Bonds18

About zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)

zinc bis(2-carboxy-6-(8-methylnonyl)phenolate) (PubChem CID 67892573) has the molecular formula C34H50O6Zn and a molecular weight of 620.16 g/mol. Its IUPAC name is zinc bis(2-carboxy-6-(8-methylnonyl)phenolate).

Molecular Properties

Compound Namezinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
PubChem CID67892573
Molecular FormulaC34H50O6Zn
Molecular Weight620.16 g/mol
Exact Mass618.29
IUPAC Namezinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
SMILESCC(C)CCCCCCCc1cccc(C(=O)O)c1[O-].CC(C)CCCCCCCc1cccc(C(=O)O)c1[O-].[Zn+2]
InChIInChI=1S/2C17H26O3.Zn/c2*1-13(2)9-6-4-3-5-7-10-14-11-8-12-15(16(14)18)17(19)20;/h2*8,11-13,18H,3-7,9-10H2,1-2H3,(H,19,20);/q;;+2/p-2
InChIKeyFKWVJTFPGNITCQ-UHFFFAOYSA-L
XLogP7.99
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.16
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methylheptyl)benzoic acid
CID 23133407
3-(11-methyldodecyl)phthalic acid
CID 69475876
2-(5-methylhexyl)benzoic acid
CID 122392323
calcium 2-carboxy-6-hexadecylphenolate
CID 54724017
potassium 2-carboxy-6-tetradecylphenolate
CID 101311336
sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate
CID 139803371
3-(5-methylhexyl)phthalate
CID 57355873
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate
CID 101311166
2,6-bis(6-methylheptyl)phenol
CID 14252215
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)?
The IUPAC name of zinc bis(2-carboxy-6-(8-methylnonyl)phenolate) (CID 67892573) is zinc bis(2-carboxy-6-(8-methylnonyl)phenolate).
What is the SMILES notation for zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)?
The canonical SMILES for zinc bis(2-carboxy-6-(8-methylnonyl)phenolate) is CC(C)CCCCCCCc1cccc(C(=O)O)c1[O-].CC(C)CCCCCCCc1cccc(C(=O)O)c1[O-].[Zn+2].
What is the InChIKey of zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)?
The InChIKey is FKWVJTFPGNITCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H26O3.Zn/c2*1-13(2)9-6-4-3-5-7-10-14-11-8-12-15(16(14)18)17(19)20;/h2*8,11-13,18H,3-7,9-10H2,1-2H3,(H,19,20);/q;;+2/p-2.
What are the key properties of zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)?
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate) has a molecular weight of 620.16 g/mol, XLogP of 7.99, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-carboxy-6-(8-methylnonyl)phenolate) is sourced from PubChem (CID 67892573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).