[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate

C36H68O4 — CID 174817373

IUPAC[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2/h11-12,34,37H,3-10,13-33H2,1-2H3/b12-11-
InChIKeyNGYDCLIESDWLRI-QXMHVHEDSA-N
MW564.94 g/mol
LogP11.33
Rot. Bonds31

About [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate

[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate (PubChem CID 174817373) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
PubChem CID174817373
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2/h11-12,34,37H,3-10,13-33H2,1-2H3/b12-11-
InChIKeyNGYDCLIESDWLRI-QXMHVHEDSA-N
XLogP11.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
decanoyl 7-hydroxyoctacosanoate
CID 91199944
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 173004932
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate?
The IUPAC name of [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate (CID 174817373) is [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate.
What is the SMILES notation for [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate?
The canonical SMILES for [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate?
The InChIKey is NGYDCLIESDWLRI-QXMHVHEDSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2/h11-12,34,37H,3-10,13-33H2,1-2H3/b12-11-.
What are the key properties of [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate?
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate has a molecular weight of 564.94 g/mol, XLogP of 11.33, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate is sourced from PubChem (CID 174817373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).