[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate

C36H66O5 — CID 87086413

IUPAC[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C36H66O5/c1-3-5-7-21-27-33(37)29-23-17-13-9-11-15-19-25-31-35(39)41-36(40)32-26-20-16-12-10-14-18-24-30-34(38)28-22-8-6-4-2/h17-18,23-24,33-34,37-38H,3-16,19-22,25-32H2,1-2H3/b23-17-,24-18-/t33-,34?/m1/s1
InChIKeyQUDSBUUUDLVHFV-AXWUTXAKSA-N
MW578.92 g/mol
LogP10.07
Rot. Bonds30

About [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate (PubChem CID 87086413) has the molecular formula C36H66O5 and a molecular weight of 578.92 g/mol. Its IUPAC name is [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
PubChem CID87086413
Molecular FormulaC36H66O5
Molecular Weight578.92 g/mol
Exact Mass578.49
IUPAC Name[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C36H66O5/c1-3-5-7-21-27-33(37)29-23-17-13-9-11-15-19-25-31-35(39)41-36(40)32-26-20-16-12-10-14-18-24-30-34(38)28-22-8-6-4-2/h17-18,23-24,33-34,37-38H,3-16,19-22,25-32H2,1-2H3/b23-17-,24-18-/t33-,34?/m1/s1
InChIKeyQUDSBUUUDLVHFV-AXWUTXAKSA-N
XLogP10.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 173004932
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate
CID 154102065
[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 168953151
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438

Frequently Asked Questions

What is the IUPAC name of [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate (CID 87086413) is [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate is CCCCCCC(O)C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate?
The InChIKey is QUDSBUUUDLVHFV-AXWUTXAKSA-N. The full InChI is InChI=1S/C36H66O5/c1-3-5-7-21-27-33(37)29-23-17-13-9-11-15-19-25-31-35(39)41-36(40)32-26-20-16-12-10-14-18-24-30-34(38)28-22-8-6-4-2/h17-18,23-24,33-34,37-38H,3-16,19-22,25-32H2,1-2H3/b23-17-,24-18-/t33-,34?/m1/s1.
What are the key properties of [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate?
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate has a molecular weight of 578.92 g/mol, XLogP of 10.07, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87086413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).