[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate

C27H52O8 — CID 10278895

IUPAC[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-
InChIKeySJLAFUFWXUJDDR-KTKRTIGZSA-N
MW504.71 g/mol
LogP3.68
Rot. Bonds26

About [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate

[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate (PubChem CID 10278895) has the molecular formula C27H52O8 and a molecular weight of 504.71 g/mol. Its IUPAC name is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
PubChem CID10278895
Molecular FormulaC27H52O8
Molecular Weight504.71 g/mol
Exact Mass504.37
IUPAC Name[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-
InChIKeySJLAFUFWXUJDDR-KTKRTIGZSA-N
XLogP3.68
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate (CID 10278895) is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO.
What is the InChIKey of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate?
The InChIKey is SJLAFUFWXUJDDR-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-.
What are the key properties of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate?
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate has a molecular weight of 504.71 g/mol, XLogP of 3.68, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 10278895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).