Sodium stearoyllactate

C21H40NaO4 — CID 87913841

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na]
InChIInChI=1S/C21H40O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h19H,3-18H2,1-2H3,(H,23,24);
InChIKeyBPTDNBSSZIHRIO-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.88
Rot. Bonds18

About Sodium stearoyllactate

Sodium stearoyllactate (PubChem CID 87913841) has the molecular formula C21H40NaO4 and a molecular weight of 379.54 g/mol.

Molecular Properties

Compound NameSodium stearoyllactate
PubChem CID87913841
Molecular FormulaC21H40NaO4
Molecular Weight379.54 g/mol
Exact Mass379.28
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na]
InChIInChI=1S/C21H40O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h19H,3-18H2,1-2H3,(H,23,24);
InChIKeyBPTDNBSSZIHRIO-UHFFFAOYSA-N
XLogP5.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 172683559
CID 172683559
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
(2S)-2-(12-chlorododecanoyloxy)propanoic acid
CID 156644042
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014

Frequently Asked Questions

What is the IUPAC name of Sodium stearoyllactate?
The IUPAC name of Sodium stearoyllactate (CID 87913841) is not available.
What is the SMILES notation for Sodium stearoyllactate?
The canonical SMILES for Sodium stearoyllactate is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na].
What is the InChIKey of Sodium stearoyllactate?
The InChIKey is BPTDNBSSZIHRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h19H,3-18H2,1-2H3,(H,23,24);.
What are the key properties of Sodium stearoyllactate?
Sodium stearoyllactate has a molecular weight of 379.54 g/mol, XLogP of 5.88, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium stearoyllactate is sourced from PubChem (CID 87913841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).