[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate

C32H62O3 — CID 168953312

IUPAC[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C32H62O3/c1-3-5-7-9-10-11-12-15-18-21-25-29-32(34)35-30-26-22-19-16-13-14-17-20-24-28-31(33)27-23-8-6-4-2/h20,24,31,33H,3-19,21-23,25-30H2,1-2H3/b24-20-/t31-/m1/s1
InChIKeyBPRPOTXLMMYVMK-NITRKBDNSA-N
MW494.85 g/mol
LogP10.24
Rot. Bonds28

About [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate

[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate (PubChem CID 168953312) has the molecular formula C32H62O3 and a molecular weight of 494.85 g/mol. Its IUPAC name is [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate.

Molecular Properties

Compound Name[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
PubChem CID168953312
Molecular FormulaC32H62O3
Molecular Weight494.85 g/mol
Exact Mass494.47
IUPAC Name[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C32H62O3/c1-3-5-7-9-10-11-12-15-18-21-25-29-32(34)35-30-26-22-19-16-13-14-17-20-24-28-31(33)27-23-8-6-4-2/h20,24,31,33H,3-19,21-23,25-30H2,1-2H3/b24-20-/t31-/m1/s1
InChIKeyBPRPOTXLMMYVMK-NITRKBDNSA-N
XLogP10.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 510.24
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
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
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 [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate?
The IUPAC name of [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate (CID 168953312) is [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate.
What is the SMILES notation for [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate?
The canonical SMILES for [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate?
The InChIKey is BPRPOTXLMMYVMK-NITRKBDNSA-N. The full InChI is InChI=1S/C32H62O3/c1-3-5-7-9-10-11-12-15-18-21-25-29-32(34)35-30-26-22-19-16-13-14-17-20-24-28-31(33)27-23-8-6-4-2/h20,24,31,33H,3-19,21-23,25-30H2,1-2H3/b24-20-/t31-/m1/s1.
What are the key properties of [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate?
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate has a molecular weight of 494.85 g/mol, XLogP of 10.24, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate is sourced from PubChem (CID 168953312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).