sodium 2-(4-tridecylphenyl)acetate

C21H33NaO2 — CID 23717024

IUPACsodium 2-(4-tridecylphenyl)acetate
SMILESCCCCCCCCCCCCCc1ccc(CC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-16-20(17-15-19)18-21(22)23;/h14-17H,2-13,18H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyDRVWOTJGGDRFIF-UHFFFAOYSA-M
MW340.48 g/mol
LogP1.84
Rot. Bonds14

About sodium 2-(4-tridecylphenyl)acetate

sodium 2-(4-tridecylphenyl)acetate (PubChem CID 23717024) has the molecular formula C21H33NaO2 and a molecular weight of 340.48 g/mol. Its IUPAC name is sodium 2-(4-tridecylphenyl)acetate.

Molecular Properties

Compound Namesodium 2-(4-tridecylphenyl)acetate
PubChem CID23717024
Molecular FormulaC21H33NaO2
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Namesodium 2-(4-tridecylphenyl)acetate
SMILESCCCCCCCCCCCCCc1ccc(CC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-16-20(17-15-19)18-21(22)23;/h14-17H,2-13,18H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyDRVWOTJGGDRFIF-UHFFFAOYSA-M
XLogP1.84
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-tridecylphenyl)acetate?
The IUPAC name of sodium 2-(4-tridecylphenyl)acetate (CID 23717024) is sodium 2-(4-tridecylphenyl)acetate.
What is the SMILES notation for sodium 2-(4-tridecylphenyl)acetate?
The canonical SMILES for sodium 2-(4-tridecylphenyl)acetate is CCCCCCCCCCCCCc1ccc(CC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-tridecylphenyl)acetate?
The InChIKey is DRVWOTJGGDRFIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-16-20(17-15-19)18-21(22)23;/h14-17H,2-13,18H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(4-tridecylphenyl)acetate?
sodium 2-(4-tridecylphenyl)acetate has a molecular weight of 340.48 g/mol, XLogP of 1.84, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-tridecylphenyl)acetate is sourced from PubChem (CID 23717024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).