[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate

C28H48O8 — CID 59664008

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate
SMILESC=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C28H48O8/c1-5-7-8-9-12-15-18-25(36-26(31)6-2)24(30)17-14-11-10-13-16-19-27(32)34-20-23(29)21-35-28(33)22(3)4/h6,23-25,29-30H,2-3,5,7-21H2,1,4H3
InChIKeyGFEJDCYKWGIFFZ-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.95
Rot. Bonds23

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate (PubChem CID 59664008) has the molecular formula C28H48O8 and a molecular weight of 512.68 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate
PubChem CID59664008
Molecular FormulaC28H48O8
Molecular Weight512.68 g/mol
Exact Mass512.33
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate
SMILESC=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C28H48O8/c1-5-7-8-9-12-15-18-25(36-26(31)6-2)24(30)17-14-11-10-13-16-19-27(32)34-20-23(29)21-35-28(33)22(3)4/h6,23-25,29-30H,2-3,5,7-21H2,1,4H3
InChIKeyGFEJDCYKWGIFFZ-UHFFFAOYSA-N
XLogP4.95
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate (CID 59664008) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate is C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCC(=O)OCC(O)COC(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate?
The InChIKey is GFEJDCYKWGIFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O8/c1-5-7-8-9-12-15-18-25(36-26(31)6-2)24(30)17-14-11-10-13-16-19-27(32)34-20-23(29)21-35-28(33)22(3)4/h6,23-25,29-30H,2-3,5,7-21H2,1,4H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate has a molecular weight of 512.68 g/mol, XLogP of 4.95, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate is sourced from PubChem (CID 59664008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).