undecyl (Z,12R)-12-hydroxyoctadec-9-enoate

C29H56O3 — CID 87642834

IUPACundecyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C29H56O3/c1-3-5-7-9-10-13-16-19-23-27-32-29(31)26-22-18-15-12-11-14-17-21-25-28(30)24-20-8-6-4-2/h17,21,28,30H,3-16,18-20,22-27H2,1-2H3/b21-17-/t28-/m1/s1
InChIKeyDUXXZTGEUDBVSL-GHUKWSICSA-N
MW452.76 g/mol
LogP9.07
Rot. Bonds25

About undecyl (Z,12R)-12-hydroxyoctadec-9-enoate

undecyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87642834) has the molecular formula C29H56O3 and a molecular weight of 452.76 g/mol. Its IUPAC name is undecyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Nameundecyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87642834
Molecular FormulaC29H56O3
Molecular Weight452.76 g/mol
Exact Mass452.42
IUPAC Nameundecyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C29H56O3/c1-3-5-7-9-10-13-16-19-23-27-32-29(31)26-22-18-15-12-11-14-17-21-25-28(30)24-20-8-6-4-2/h17,21,28,30H,3-16,18-20,22-27H2,1-2H3/b21-17-/t28-/m1/s1
InChIKeyDUXXZTGEUDBVSL-GHUKWSICSA-N
XLogP9.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 59.07
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
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
[(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 undecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of undecyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87642834) is undecyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for undecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for undecyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of undecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is DUXXZTGEUDBVSL-GHUKWSICSA-N. The full InChI is InChI=1S/C29H56O3/c1-3-5-7-9-10-13-16-19-23-27-32-29(31)26-22-18-15-12-11-14-17-21-25-28(30)24-20-8-6-4-2/h17,21,28,30H,3-16,18-20,22-27H2,1-2H3/b21-17-/t28-/m1/s1.
What are the key properties of undecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 452.76 g/mol, XLogP of 9.07, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87642834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).