[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C33H58O6 — CID 157002820

IUPAC[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H58O6/c1-3-5-7-9-11-12-14-18-22-26-32(36)38-29-31(28-34)39-33(37)27-23-19-15-17-21-25-30(35)24-20-16-13-10-8-6-4-2/h13,16,20,24,31,34H,3-12,14-15,17-19,21-23,25-29H2,1-2H3/b16-13-,24-20+/t31-/m0/s1
InChIKeyGYEMUAOLERJLAY-IXNAHCMZSA-N
MW550.82 g/mol
LogP8.35
Rot. Bonds28

About [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 157002820) has the molecular formula C33H58O6 and a molecular weight of 550.82 g/mol. Its IUPAC name is [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

Compound Name[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
PubChem CID157002820
Molecular FormulaC33H58O6
Molecular Weight550.82 g/mol
Exact Mass550.42
IUPAC Name[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H58O6/c1-3-5-7-9-11-12-14-18-22-26-32(36)38-29-31(28-34)39-33(37)27-23-19-15-17-21-25-30(35)24-20-16-13-10-8-6-4-2/h13,16,20,24,31,34H,3-12,14-15,17-19,21-23,25-29H2,1-2H3/b16-13-,24-20+/t31-/m0/s1
InChIKeyGYEMUAOLERJLAY-IXNAHCMZSA-N
XLogP8.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate
CID 157004647
[(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate
CID 157004438
[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157004027
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157003032
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157006936
[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157007348
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157006521
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157006725
[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157004015
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
CID 157003602
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate
CID 157004850
[3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 10145631

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The IUPAC name of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 157002820) is [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.
What is the SMILES notation for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The canonical SMILES for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
The InChIKey is GYEMUAOLERJLAY-IXNAHCMZSA-N. The full InChI is InChI=1S/C33H58O6/c1-3-5-7-9-11-12-14-18-22-26-32(36)38-29-31(28-34)39-33(37)27-23-19-15-17-21-25-30(35)24-20-16-13-10-8-6-4-2/h13,16,20,24,31,34H,3-12,14-15,17-19,21-23,25-29H2,1-2H3/b16-13-,24-20+/t31-/m0/s1.
What are the key properties of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 550.82 g/mol, XLogP of 8.35, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 157002820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).