2-hexadecanoyloxypropanoic acid

C19H36O4 — CID 14860566

IUPAC2-hexadecanoyloxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)23-17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)
InChIKeyQEYBJRUFQPDBLY-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.48
Rot. Bonds16

About 2-hexadecanoyloxypropanoic acid

2-hexadecanoyloxypropanoic acid (PubChem CID 14860566) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-hexadecanoyloxypropanoic acid.

Molecular Properties

Compound Name2-hexadecanoyloxypropanoic acid
PubChem CID14860566
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-hexadecanoyloxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)23-17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)
InChIKeyQEYBJRUFQPDBLY-UHFFFAOYSA-N
XLogP5.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.48
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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Frequently Asked Questions

What is the IUPAC name of 2-hexadecanoyloxypropanoic acid?
The IUPAC name of 2-hexadecanoyloxypropanoic acid (CID 14860566) is 2-hexadecanoyloxypropanoic acid.
What is the SMILES notation for 2-hexadecanoyloxypropanoic acid?
The canonical SMILES for 2-hexadecanoyloxypropanoic acid is CCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.
What is the InChIKey of 2-hexadecanoyloxypropanoic acid?
The InChIKey is QEYBJRUFQPDBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)23-17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22).
What are the key properties of 2-hexadecanoyloxypropanoic acid?
2-hexadecanoyloxypropanoic acid has a molecular weight of 328.49 g/mol, XLogP of 5.48, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecanoyloxypropanoic acid is sourced from PubChem (CID 14860566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).