[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate

C27H52O9 — CID 86278175

IUPAC[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C27H52O9/c1-2-3-4-11-14-23(29)15-12-9-7-5-6-8-10-13-16-27(33)36-22-26(32)21-35-20-25(31)19-34-18-24(30)17-28/h9,12,23-26,28-32H,2-8,10-11,13-22H2,1H3/b12-9-/t23-,24?,25?,26?/m1/s1
InChIKeyHUXYPHWJPJYMBC-QRHXDQMTSA-N
MW520.70 g/mol
LogP2.65
Rot. Bonds26

About [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate

[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 86278175) has the molecular formula C27H52O9 and a molecular weight of 520.70 g/mol. Its IUPAC name is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID86278175
Molecular FormulaC27H52O9
Molecular Weight520.70 g/mol
Exact Mass520.36
IUPAC Name[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C27H52O9/c1-2-3-4-11-14-23(29)15-12-9-7-5-6-8-10-13-16-27(33)36-22-26(32)21-35-20-25(31)19-34-18-24(30)17-28/h9,12,23-26,28-32H,2-8,10-11,13-22H2,1H3/b12-9-/t23-,24?,25?,26?/m1/s1
InChIKeyHUXYPHWJPJYMBC-QRHXDQMTSA-N
XLogP2.65
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 178186178
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene
CID 155355400
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 86278175) is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/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,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is HUXYPHWJPJYMBC-QRHXDQMTSA-N. The full InChI is InChI=1S/C27H52O9/c1-2-3-4-11-14-23(29)15-12-9-7-5-6-8-10-13-16-27(33)36-22-26(32)21-35-20-25(31)19-34-18-24(30)17-28/h9,12,23-26,28-32H,2-8,10-11,13-22H2,1H3/b12-9-/t23-,24?,25?,26?/m1/s1.
What are the key properties of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 520.70 g/mol, XLogP of 2.65, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 86278175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).