sodium 4-decylbenzoate

C17H25NaO2 — CID 68743346

IUPACsodium 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H26O2.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19;/h11-14H,2-10H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyARKZKAHOSZBYJA-UHFFFAOYSA-M
MW284.38 g/mol
LogP0.74
Rot. Bonds10

About sodium 4-decylbenzoate

sodium 4-decylbenzoate (PubChem CID 68743346) has the molecular formula C17H25NaO2 and a molecular weight of 284.38 g/mol. Its IUPAC name is sodium 4-decylbenzoate.

Molecular Properties

Compound Namesodium 4-decylbenzoate
PubChem CID68743346
Molecular FormulaC17H25NaO2
Molecular Weight284.38 g/mol
Exact Mass284.18
IUPAC Namesodium 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H26O2.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19;/h11-14H,2-10H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyARKZKAHOSZBYJA-UHFFFAOYSA-M
XLogP0.74
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 101317954
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ethane;1-(4-hexadecylphenyl)ethanone
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3-octylbenzoate
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Frequently Asked Questions

What is the IUPAC name of sodium 4-decylbenzoate?
The IUPAC name of sodium 4-decylbenzoate (CID 68743346) is sodium 4-decylbenzoate.
What is the SMILES notation for sodium 4-decylbenzoate?
The canonical SMILES for sodium 4-decylbenzoate is CCCCCCCCCCc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-decylbenzoate?
The InChIKey is ARKZKAHOSZBYJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26O2.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19;/h11-14H,2-10H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-decylbenzoate?
sodium 4-decylbenzoate has a molecular weight of 284.38 g/mol, XLogP of 0.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-decylbenzoate is sourced from PubChem (CID 68743346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).