[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C33H58O6 — CID 157006593

IUPAC[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C33H58O6/c1-4-5-6-7-8-13-18-23-30(35)24-19-14-11-16-20-25-32(36)38-28-31(27-34)39-33(37)26-21-15-10-9-12-17-22-29(2)3/h5-6,8,13,18,23,29-31,34-35H,4,7,9-12,14-17,19-22,24-28H2,1-3H3/b6-5+,13-8+,23-18+/t30?,31-/m0/s1
InChIKeyDELWPZFCMWVFHV-MSUVCSCNSA-N
MW550.82 g/mol
LogP7.77
Rot. Bonds26

About [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 157006593) has the molecular formula C33H58O6 and a molecular weight of 550.82 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
PubChem CID157006593
Molecular FormulaC33H58O6
Molecular Weight550.82 g/mol
Exact Mass550.42
IUPAC Name[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C33H58O6/c1-4-5-6-7-8-13-18-23-30(35)24-19-14-11-16-20-25-32(36)38-28-31(27-34)39-33(37)26-21-15-10-9-12-17-22-29(2)3/h5-6,8,13,18,23,29-31,34-35H,4,7,9-12,14-17,19-22,24-28H2,1-3H3/b6-5+,13-8+,23-18+/t30?,31-/m0/s1
InChIKeyDELWPZFCMWVFHV-MSUVCSCNSA-N
XLogP7.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157007173
[(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157006756
[(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157008210
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157008003
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157005346
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157006769
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157005302
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007185
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007184
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157004262
[(2S)-1-hydroxy-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] 22-methyltetracosanoate
CID 157006362
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157007201

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The IUPAC name of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 157006593) is [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The InChIKey is DELWPZFCMWVFHV-MSUVCSCNSA-N. The full InChI is InChI=1S/C33H58O6/c1-4-5-6-7-8-13-18-23-30(35)24-19-14-11-16-20-25-32(36)38-28-31(27-34)39-33(37)26-21-15-10-9-12-17-22-29(2)3/h5-6,8,13,18,23,29-31,34-35H,4,7,9-12,14-17,19-22,24-28H2,1-3H3/b6-5+,13-8+,23-18+/t30?,31-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 550.82 g/mol, XLogP of 7.77, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 157006593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).