sodium 12-(4-ethenylphenoxy)octadecanoate

C26H41NaO3 — CID 101102663

IUPACsodium 12-(4-ethenylphenoxy)octadecanoate
SMILESC=Cc1ccc(OC(CCCCCC)CCCCCCCCCCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C26H42O3.Na/c1-3-5-6-13-16-24(29-25-21-19-23(4-2)20-22-25)17-14-11-9-7-8-10-12-15-18-26(27)28;/h4,19-22,24H,2-3,5-18H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyYTVDCSQXEBCYPU-UHFFFAOYSA-M
MW424.60 g/mol
LogP3.70
Rot. Bonds19

About sodium 12-(4-ethenylphenoxy)octadecanoate

sodium 12-(4-ethenylphenoxy)octadecanoate (PubChem CID 101102663) has the molecular formula C26H41NaO3 and a molecular weight of 424.60 g/mol. Its IUPAC name is sodium 12-(4-ethenylphenoxy)octadecanoate.

Molecular Properties

Compound Namesodium 12-(4-ethenylphenoxy)octadecanoate
PubChem CID101102663
Molecular FormulaC26H41NaO3
Molecular Weight424.60 g/mol
Exact Mass424.30
IUPAC Namesodium 12-(4-ethenylphenoxy)octadecanoate
SMILESC=Cc1ccc(OC(CCCCCC)CCCCCCCCCCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C26H42O3.Na/c1-3-5-6-13-16-24(29-25-21-19-23(4-2)20-22-25)17-14-11-9-7-8-10-12-15-18-26(27)28;/h4,19-22,24H,2-3,5-18H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyYTVDCSQXEBCYPU-UHFFFAOYSA-M
XLogP3.70
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 53.70
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

sodium 6-(4-ethenylphenoxy)octadecanoate
CID 101102665
cobalt(2+);bis(9-(4-ethenylphenyl)octadecanoate)
CID 102507445
2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid
CID 101204473
sodium 16-(4-ethenylphenoxy)-N-(2-sulfoethyl)octadecanimidate
CID 101204478
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
1-ethenyl-4-hexan-3-yloxybenzene
CID 22475840
10-(4-ethenylphenyl)nonadecanoic acid
CID 100987364
12-phosphonatooxyoctadecanoate
CID 91666446
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
12-acetyloxyoctadecanoate
CID 23370708
13-hexadecanoyloxyoctadecanoate
CID 86290203

Frequently Asked Questions

What is the IUPAC name of sodium 12-(4-ethenylphenoxy)octadecanoate?
The IUPAC name of sodium 12-(4-ethenylphenoxy)octadecanoate (CID 101102663) is sodium 12-(4-ethenylphenoxy)octadecanoate.
What is the SMILES notation for sodium 12-(4-ethenylphenoxy)octadecanoate?
The canonical SMILES for sodium 12-(4-ethenylphenoxy)octadecanoate is C=Cc1ccc(OC(CCCCCC)CCCCCCCCCCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 12-(4-ethenylphenoxy)octadecanoate?
The InChIKey is YTVDCSQXEBCYPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H42O3.Na/c1-3-5-6-13-16-24(29-25-21-19-23(4-2)20-22-25)17-14-11-9-7-8-10-12-15-18-26(27)28;/h4,19-22,24H,2-3,5-18H2,1H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 12-(4-ethenylphenoxy)octadecanoate?
sodium 12-(4-ethenylphenoxy)octadecanoate has a molecular weight of 424.60 g/mol, XLogP of 3.70, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 12-(4-ethenylphenoxy)octadecanoate is sourced from PubChem (CID 101102663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).