Stearoyllactic acid

C21H40O4 — CID 86677

IUPAC2-octadecanoyloxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O
InChIInChI=1S/C21H40O4/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)
InChIKeyQMGGUIASDZZMHS-UHFFFAOYSA-N
MW356.50 g/mol
LogP8.50
Rot. Bonds19

About Stearoyllactic acid

Stearoyllactic acid (PubChem CID 86677) has the molecular formula C21H40O4 and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-octadecanoyloxypropanoic acid.

Molecular Properties

Compound NameStearoyllactic acid
PubChem CID86677
Molecular FormulaC21H40O4
Molecular Weight356.50 g/mol
Exact Mass356.29
IUPAC Name2-octadecanoyloxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O
InChIInChI=1S/C21H40O4/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)
InChIKeyQMGGUIASDZZMHS-UHFFFAOYSA-N
XLogP8.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity328

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.50
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
Propylene Glycol Monostearate
CID 14878
1-Decanoylglycerol
CID 92926
Glyceryl Myristate
CID 79050
2-Palmitoylglycerol
CID 123409
Monolaurin
CID 14871
1,3-Dipalmitin
CID 68149
1-Palmitoyl-sn-glycerol
CID 3084463
Propylene Glycol Dipelargonate
CID 38855
1,2-Dipalmitoyl-sn-glycerol
CID 644078
1-Monopalmitin
CID 14900

Frequently Asked Questions

What is the IUPAC name of Stearoyllactic acid?
The IUPAC name of Stearoyllactic acid (CID 86677) is 2-octadecanoyloxypropanoic acid.
What is the SMILES notation for Stearoyllactic acid?
The canonical SMILES for Stearoyllactic acid is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.
What is the InChIKey of Stearoyllactic acid?
The InChIKey is QMGGUIASDZZMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/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 Stearoyllactic acid?
Stearoyllactic acid has a molecular weight of 356.50 g/mol, XLogP of 8.50, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Stearoyllactic acid is sourced from PubChem (CID 86677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).