(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid

C36H66O5 — CID 87110525

IUPAC(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O[C@@H](C/C=C\CCCCCCCC(=O)O)CCCCCC
InChIInChI=1S/C36H66O5/c1-3-5-7-21-27-33(37)28-22-17-13-9-12-16-20-26-32-36(40)41-34(29-23-8-6-4-2)30-24-18-14-10-11-15-19-25-31-35(38)39/h17-18,22,24,33-34,37H,3-16,19-21,23,25-32H2,1-2H3,(H,38,39)/b22-17-,24-18-/t33-,34-/m1/s1
InChIKeyBDQBCHRATGXQPP-LEMDDLEMSA-N
MW578.92 g/mol
LogP10.64
Rot. Bonds31

About (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid

(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid (PubChem CID 87110525) has the molecular formula C36H66O5 and a molecular weight of 578.92 g/mol. Its IUPAC name is (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
PubChem CID87110525
Molecular FormulaC36H66O5
Molecular Weight578.92 g/mol
Exact Mass578.49
IUPAC Name(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O[C@@H](C/C=C\CCCCCCCC(=O)O)CCCCCC
InChIInChI=1S/C36H66O5/c1-3-5-7-21-27-33(37)28-22-17-13-9-12-16-20-26-32-36(40)41-34(29-23-8-6-4-2)30-24-18-14-10-11-15-19-25-31-35(38)39/h17-18,22,24,33-34,37H,3-16,19-21,23,25-32H2,1-2H3,(H,38,39)/b22-17-,24-18-/t33-,34-/m1/s1
InChIKeyBDQBCHRATGXQPP-LEMDDLEMSA-N
XLogP10.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid with MolForge

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Related Compounds

(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
CID 138127603
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283

Frequently Asked Questions

What is the IUPAC name of (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid?
The IUPAC name of (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid (CID 87110525) is (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid.
What is the SMILES notation for (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid?
The canonical SMILES for (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O[C@@H](C/C=C\CCCCCCCC(=O)O)CCCCCC.
What is the InChIKey of (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid?
The InChIKey is BDQBCHRATGXQPP-LEMDDLEMSA-N. The full InChI is InChI=1S/C36H66O5/c1-3-5-7-21-27-33(37)28-22-17-13-9-12-16-20-26-32-36(40)41-34(29-23-8-6-4-2)30-24-18-14-10-11-15-19-25-31-35(38)39/h17-18,22,24,33-34,37H,3-16,19-21,23,25-32H2,1-2H3,(H,38,39)/b22-17-,24-18-/t33-,34-/m1/s1.
What are the key properties of (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid?
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid has a molecular weight of 578.92 g/mol, XLogP of 10.64, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid is sourced from PubChem (CID 87110525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).