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

C33H64O3 — CID 88647381

IUPACpentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C33H64O3/c1-3-5-7-9-10-11-12-13-14-17-20-23-27-31-36-33(35)30-26-22-19-16-15-18-21-25-29-32(34)28-24-8-6-4-2/h21,25,32,34H,3-20,22-24,26-31H2,1-2H3/b25-21-/t32-/m1/s1
InChIKeyUWIINGWRZXWYDG-DQTOLBTOSA-N
MW508.87 g/mol
LogP10.63
Rot. Bonds29

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

pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 88647381) has the molecular formula C33H64O3 and a molecular weight of 508.87 g/mol. Its IUPAC name is pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namepentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID88647381
Molecular FormulaC33H64O3
Molecular Weight508.87 g/mol
Exact Mass508.49
IUPAC Namepentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C33H64O3/c1-3-5-7-9-10-11-12-13-14-17-20-23-27-31-36-33(35)30-26-22-19-16-15-18-21-25-29-32(34)28-24-8-6-4-2/h21,25,32,34H,3-20,22-24,26-31H2,1-2H3/b25-21-/t32-/m1/s1
InChIKeyUWIINGWRZXWYDG-DQTOLBTOSA-N
XLogP10.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.87
LogP ≤ 510.63
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

[(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
[(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 pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 88647381) is pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is UWIINGWRZXWYDG-DQTOLBTOSA-N. The full InChI is InChI=1S/C33H64O3/c1-3-5-7-9-10-11-12-13-14-17-20-23-27-31-36-33(35)30-26-22-19-16-15-18-21-25-29-32(34)28-24-8-6-4-2/h21,25,32,34H,3-20,22-24,26-31H2,1-2H3/b25-21-/t32-/m1/s1.
What are the key properties of pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate?
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 508.87 g/mol, XLogP of 10.63, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 88647381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).