[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate

C39H72O7 — CID 6438175

IUPAC[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC
InChIInChI=1S/C39H72O7/c1-3-5-7-21-27-35(40)29-23-17-13-9-11-15-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-20-16-12-10-14-18-24-30-36(41)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18+
InChIKeySUEGNWDYVDUYBZ-GJHDBBOXSA-N
MW653.00 g/mol
LogP9.45
Rot. Bonds34

About [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate

[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate (PubChem CID 6438175) has the molecular formula C39H72O7 and a molecular weight of 653.00 g/mol. Its IUPAC name is [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
PubChem CID6438175
Molecular FormulaC39H72O7
Molecular Weight653.00 g/mol
Exact Mass652.53
IUPAC Name[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC
InChIInChI=1S/C39H72O7/c1-3-5-7-21-27-35(40)29-23-17-13-9-11-15-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-20-16-12-10-14-18-24-30-36(41)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18+
InChIKeySUEGNWDYVDUYBZ-GJHDBBOXSA-N
XLogP9.45
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.00
LogP ≤ 59.45
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'}

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Related Compounds

[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 178186178
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 86278175
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate (CID 6438175) is [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate is CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC.
What is the InChIKey of [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate?
The InChIKey is SUEGNWDYVDUYBZ-GJHDBBOXSA-N. The full InChI is InChI=1S/C39H72O7/c1-3-5-7-21-27-35(40)29-23-17-13-9-11-15-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-20-16-12-10-14-18-24-30-36(41)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18+.
What are the key properties of [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate?
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate has a molecular weight of 653.00 g/mol, XLogP of 9.45, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 6438175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).