sodium 2-phenoxyoctadecanoate

C24H39NaO3 — CID 141463853

IUPACsodium 2-phenoxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(Oc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C24H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)27-22-19-16-15-17-20-22;/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyJKAVQPUJOIEUBW-UHFFFAOYSA-M
MW398.56 g/mol
LogP3.06
Rot. Bonds18

About sodium 2-phenoxyoctadecanoate

sodium 2-phenoxyoctadecanoate (PubChem CID 141463853) has the molecular formula C24H39NaO3 and a molecular weight of 398.56 g/mol. Its IUPAC name is sodium 2-phenoxyoctadecanoate.

Molecular Properties

Compound Namesodium 2-phenoxyoctadecanoate
PubChem CID141463853
Molecular FormulaC24H39NaO3
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Namesodium 2-phenoxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(Oc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C24H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)27-22-19-16-15-17-20-22;/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyJKAVQPUJOIEUBW-UHFFFAOYSA-M
XLogP3.06
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxypentanoate
CID 59946136
ethyl 2-phenoxydecanoate
CID 101000092
2-phenoxyhexadecanethioic S-acid
CID 142789333
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-(4-heptylsulfanylphenoxy)decanoate
CID 140615247
1,3-dioxopropan-2-yl 2-phenoxydecanoate
CID 141224781
4-(1-carboxydecoxy)benzoic acid
CID 23304106
1-phenoxyhexadecan-1-ol
CID 140512988
2-(2-phenoxyethoxy)tetradecanoic acid
CID 122611876
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494

Frequently Asked Questions

What is the IUPAC name of sodium 2-phenoxyoctadecanoate?
The IUPAC name of sodium 2-phenoxyoctadecanoate (CID 141463853) is sodium 2-phenoxyoctadecanoate.
What is the SMILES notation for sodium 2-phenoxyoctadecanoate?
The canonical SMILES for sodium 2-phenoxyoctadecanoate is CCCCCCCCCCCCCCCCC(Oc1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-phenoxyoctadecanoate?
The InChIKey is JKAVQPUJOIEUBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)27-22-19-16-15-17-20-22;/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-phenoxyoctadecanoate?
sodium 2-phenoxyoctadecanoate has a molecular weight of 398.56 g/mol, XLogP of 3.06, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-phenoxyoctadecanoate is sourced from PubChem (CID 141463853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).