sodium;dodecyl benzoate;benzoate

C26H35NaO4 — CID 146467201

IUPACsodium;dodecyl benzoate;benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C19H30O2.C7H6O2.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18;8-7(9)6-4-2-1-3-5-6;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,8,9);/q;;+1/p-1
InChIKeyQDLCKRYHZUJDSL-UHFFFAOYSA-M
MW434.55 g/mol
LogP2.82
Rot. Bonds13

About sodium;dodecyl benzoate;benzoate

sodium;dodecyl benzoate;benzoate (PubChem CID 146467201) has the molecular formula C26H35NaO4 and a molecular weight of 434.55 g/mol. Its IUPAC name is sodium;dodecyl benzoate;benzoate.

Molecular Properties

Compound Namesodium;dodecyl benzoate;benzoate
PubChem CID146467201
Molecular FormulaC26H35NaO4
Molecular Weight434.55 g/mol
Exact Mass434.24
IUPAC Namesodium;dodecyl benzoate;benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C19H30O2.C7H6O2.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18;8-7(9)6-4-2-1-3-5-6;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,8,9);/q;;+1/p-1
InChIKeyQDLCKRYHZUJDSL-UHFFFAOYSA-M
XLogP2.82
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792
(111C)butyl benzoate
CID 11994383
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of sodium;dodecyl benzoate;benzoate?
The IUPAC name of sodium;dodecyl benzoate;benzoate (CID 146467201) is sodium;dodecyl benzoate;benzoate.
What is the SMILES notation for sodium;dodecyl benzoate;benzoate?
The canonical SMILES for sodium;dodecyl benzoate;benzoate is CCCCCCCCCCCCOC(=O)c1ccccc1.O=C([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;dodecyl benzoate;benzoate?
The InChIKey is QDLCKRYHZUJDSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30O2.C7H6O2.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18;8-7(9)6-4-2-1-3-5-6;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;dodecyl benzoate;benzoate?
sodium;dodecyl benzoate;benzoate has a molecular weight of 434.55 g/mol, XLogP of 2.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecyl benzoate;benzoate is sourced from PubChem (CID 146467201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).