zinc bis(2-heptylbenzoate)

C28H38O4Zn — CID 101299904

IUPACzinc bis(2-heptylbenzoate)
SMILESCCCCCCCc1ccccc1C(=O)[O-].CCCCCCCc1ccccc1C(=O)[O-].[Zn+2]
InChIInChI=1S/2C14H20O2.Zn/c2*1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16;/h2*7-8,10-11H,2-6,9H2,1H3,(H,15,16);/q;;+2/p-2
InChIKeyRSNMDBQJFNVAHB-UHFFFAOYSA-L
MW504.00 g/mol
LogP5.12
Rot. Bonds14

About zinc bis(2-heptylbenzoate)

zinc bis(2-heptylbenzoate) (PubChem CID 101299904) has the molecular formula C28H38O4Zn and a molecular weight of 504.00 g/mol. Its IUPAC name is zinc bis(2-heptylbenzoate).

Molecular Properties

Compound Namezinc bis(2-heptylbenzoate)
PubChem CID101299904
Molecular FormulaC28H38O4Zn
Molecular Weight504.00 g/mol
Exact Mass502.21
IUPAC Namezinc bis(2-heptylbenzoate)
SMILESCCCCCCCc1ccccc1C(=O)[O-].CCCCCCCc1ccccc1C(=O)[O-].[Zn+2]
InChIInChI=1S/2C14H20O2.Zn/c2*1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16;/h2*7-8,10-11H,2-6,9H2,1H3,(H,15,16);/q;;+2/p-2
InChIKeyRSNMDBQJFNVAHB-UHFFFAOYSA-L
XLogP5.12
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.00
LogP ≤ 55.12
H-Bond Donors ≤ 50
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

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CID 101317916
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CID 101317976
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CID 101318072
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Frequently Asked Questions

What is the IUPAC name of zinc bis(2-heptylbenzoate)?
The IUPAC name of zinc bis(2-heptylbenzoate) (CID 101299904) is zinc bis(2-heptylbenzoate).
What is the SMILES notation for zinc bis(2-heptylbenzoate)?
The canonical SMILES for zinc bis(2-heptylbenzoate) is CCCCCCCc1ccccc1C(=O)[O-].CCCCCCCc1ccccc1C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(2-heptylbenzoate)?
The InChIKey is RSNMDBQJFNVAHB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H20O2.Zn/c2*1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16;/h2*7-8,10-11H,2-6,9H2,1H3,(H,15,16);/q;;+2/p-2.
What are the key properties of zinc bis(2-heptylbenzoate)?
zinc bis(2-heptylbenzoate) has a molecular weight of 504.00 g/mol, XLogP of 5.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-heptylbenzoate) is sourced from PubChem (CID 101299904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).