[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate

C25H46O5 — CID 89214281

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)29-20-23(26)21-30-25(28)22(2)3/h23,26H,2,4-21H2,1,3H3
InChIKeyGNDZGDRYJTZTFN-UHFFFAOYSA-N
MW426.64 g/mol
LogP6.27
Rot. Bonds21

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate (PubChem CID 89214281) has the molecular formula C25H46O5 and a molecular weight of 426.64 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate
PubChem CID89214281
Molecular FormulaC25H46O5
Molecular Weight426.64 g/mol
Exact Mass426.33
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)29-20-23(26)21-30-25(28)22(2)3/h23,26H,2,4-21H2,1,3H3
InChIKeyGNDZGDRYJTZTFN-UHFFFAOYSA-N
XLogP6.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate (CID 89214281) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate is C=C(C)C(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate?
The InChIKey is GNDZGDRYJTZTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)29-20-23(26)21-30-25(28)22(2)3/h23,26H,2,4-21H2,1,3H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate has a molecular weight of 426.64 g/mol, XLogP of 6.27, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] octadecanoate is sourced from PubChem (CID 89214281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).