docosyl 12-hydroxyoctadec-9-enoate

C40H78O3 — CID 53436564

IUPACdocosyl 12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C40H78O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h28,32,39,41H,3-27,29-31,33-38H2,1-2H3
InChIKeyZZYZIGHSNONPPV-UHFFFAOYSA-N
MW607.06 g/mol
LogP13.36
Rot. Bonds36

About docosyl 12-hydroxyoctadec-9-enoate

docosyl 12-hydroxyoctadec-9-enoate (PubChem CID 53436564) has the molecular formula C40H78O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is docosyl 12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namedocosyl 12-hydroxyoctadec-9-enoate
PubChem CID53436564
Molecular FormulaC40H78O3
Molecular Weight607.06 g/mol
Exact Mass606.60
IUPAC Namedocosyl 12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C40H78O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h28,32,39,41H,3-27,29-31,33-38H2,1-2H3
InChIKeyZZYZIGHSNONPPV-UHFFFAOYSA-N
XLogP13.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 513.36
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'}

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Related Compounds

pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
CID 91488204
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
CID 54483460
butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
CID 87781687
3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553531
16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid
CID 91323012

Frequently Asked Questions

What is the IUPAC name of docosyl 12-hydroxyoctadec-9-enoate?
The IUPAC name of docosyl 12-hydroxyoctadec-9-enoate (CID 53436564) is docosyl 12-hydroxyoctadec-9-enoate.
What is the SMILES notation for docosyl 12-hydroxyoctadec-9-enoate?
The canonical SMILES for docosyl 12-hydroxyoctadec-9-enoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)CCCCCC.
What is the InChIKey of docosyl 12-hydroxyoctadec-9-enoate?
The InChIKey is ZZYZIGHSNONPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h28,32,39,41H,3-27,29-31,33-38H2,1-2H3.
What are the key properties of docosyl 12-hydroxyoctadec-9-enoate?
docosyl 12-hydroxyoctadec-9-enoate has a molecular weight of 607.06 g/mol, XLogP of 13.36, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 53436564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).