[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate

C40H76O3 — CID 154734970

IUPAC[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C40H76O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h13-14,28,32,39,41H,3-12,15-27,29-31,33-38H2,1-2H3/t39-/m1/s1
InChIKeyXDWMAYJDCHDUGV-LDLOPFEMSA-N
MW605.05 g/mol
LogP13.14
Rot. Bonds35

About [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate

[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate (PubChem CID 154734970) has the molecular formula C40H76O3 and a molecular weight of 605.05 g/mol. Its IUPAC name is [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate.

Molecular Properties

Compound Name[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
PubChem CID154734970
Molecular FormulaC40H76O3
Molecular Weight605.05 g/mol
Exact Mass604.58
IUPAC Name[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C40H76O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h13-14,28,32,39,41H,3-12,15-27,29-31,33-38H2,1-2H3/t39-/m1/s1
InChIKeyXDWMAYJDCHDUGV-LDLOPFEMSA-N
XLogP13.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.05
LogP ≤ 513.14
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
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(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 [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate?
The IUPAC name of [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate (CID 154734970) is [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate.
What is the SMILES notation for [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate?
The canonical SMILES for [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCC=CC[C@H](O)CCCCCC.
What is the InChIKey of [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate?
The InChIKey is XDWMAYJDCHDUGV-LDLOPFEMSA-N. The full InChI is InChI=1S/C40H76O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h13-14,28,32,39,41H,3-12,15-27,29-31,33-38H2,1-2H3/t39-/m1/s1.
What are the key properties of [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate?
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate has a molecular weight of 605.05 g/mol, XLogP of 13.14, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate is sourced from PubChem (CID 154734970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).