[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate

C36H68O7 — CID 157005695

IUPAC[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C36H68O7/c1-4-6-7-8-15-20-25-33(38)34(39)26-21-16-13-18-22-27-35(40)42-30-32(29-37)43-36(41)28-23-17-12-10-9-11-14-19-24-31(3)5-2/h15,20,31-34,37-39H,4-14,16-19,21-30H2,1-3H3/b20-15-/t31?,32-,33+,34+/m0/s1
InChIKeySIPNEHSCTZWMMQ-XDZFRFEASA-N
MW612.93 g/mol
LogP8.36
Rot. Bonds31

About [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate

[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 157005695) has the molecular formula C36H68O7 and a molecular weight of 612.93 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
PubChem CID157005695
Molecular FormulaC36H68O7
Molecular Weight612.93 g/mol
Exact Mass612.50
IUPAC Name[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C36H68O7/c1-4-6-7-8-15-20-25-33(38)34(39)26-21-16-13-18-22-27-35(40)42-30-32(29-37)43-36(41)28-23-17-12-10-9-11-14-19-24-31(3)5-2/h15,20,31-34,37-39H,4-14,16-19,21-30H2,1-3H3/b20-15-/t31?,32-,33+,34+/m0/s1
InChIKeySIPNEHSCTZWMMQ-XDZFRFEASA-N
XLogP8.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.93
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate with MolForge

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Related Compounds

[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 157005879
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 157005462
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157003036
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157005278
[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate
CID 157007978
[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate
CID 157004838
[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
CID 76830406
[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 156970305
[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 156970514
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131802236
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802886

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?
The IUPAC name of [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate (CID 157005695) is [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate is CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?
The InChIKey is SIPNEHSCTZWMMQ-XDZFRFEASA-N. The full InChI is InChI=1S/C36H68O7/c1-4-6-7-8-15-20-25-33(38)34(39)26-21-16-13-18-22-27-35(40)42-30-32(29-37)43-36(41)28-23-17-12-10-9-11-14-19-24-31(3)5-2/h15,20,31-34,37-39H,4-14,16-19,21-30H2,1-3H3/b20-15-/t31?,32-,33+,34+/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?
[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 612.93 g/mol, XLogP of 8.36, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 157005695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).