(12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid

C36H64O4 — CID 91370434

IUPAC(12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid
SMILESCCCCCCCCCCCCCC=CC=CC(=O)O[C@@H](CC=CCCCCCCCC(=O)O)CCCCCC
InChIInChI=1S/C36H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h22-23,25,27,29,33-34H,3-21,24,26,28,30-32H2,1-2H3,(H,37,38)/t34-/m1/s1
InChIKeyNOGRPSDRIMVKGD-UUWRZZSWSA-N
MW560.90 g/mol
LogP11.44
Rot. Bonds30

About (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid

(12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid (PubChem CID 91370434) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid
PubChem CID91370434
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name(12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid
SMILESCCCCCCCCCCCCCC=CC=CC(=O)O[C@@H](CC=CCCCCCCCC(=O)O)CCCCCC
InChIInChI=1S/C36H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h22-23,25,27,29,33-34H,3-21,24,26,28,30-32H2,1-2H3,(H,37,38)/t34-/m1/s1
InChIKeyNOGRPSDRIMVKGD-UUWRZZSWSA-N
XLogP11.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(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
12-carbamoyloxyoctadec-9-enoic acid
CID 123486535
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
CID 138279729
14-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134722773
(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
CID 138187924
9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
CID 138264497
12-[(Z)-docos-13-enoyl]oxydocosanoic acid
CID 134764269

Frequently Asked Questions

What is the IUPAC name of (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid?
The IUPAC name of (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid (CID 91370434) is (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid.
What is the SMILES notation for (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid?
The canonical SMILES for (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid is CCCCCCCCCCCCCC=CC=CC(=O)O[C@@H](CC=CCCCCCCCC(=O)O)CCCCCC.
What is the InChIKey of (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid?
The InChIKey is NOGRPSDRIMVKGD-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h22-23,25,27,29,33-34H,3-21,24,26,28,30-32H2,1-2H3,(H,37,38)/t34-/m1/s1.
What are the key properties of (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid?
(12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid has a molecular weight of 560.90 g/mol, XLogP of 11.44, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-octadeca-2,4-dienoyloxyoctadec-9-enoic acid is sourced from PubChem (CID 91370434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).