oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate

C20H36O4 — CID 175059476

IUPACoxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC1CO1
InChIInChI=1S/C20H36O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-16-19(22)24-20-17-23-20/h9,12,18,20-21H,2-8,10-11,13-17H2,1H3/b12-9-/t18-,20?/m1/s1
InChIKeyHVLYMPMGOPROFT-WAZCKVAXSA-N
MW340.50 g/mol
LogP4.89
Rot. Bonds16

About oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate

oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 175059476) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Nameoxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID175059476
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nameoxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC1CO1
InChIInChI=1S/C20H36O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-16-19(22)24-20-17-23-20/h9,12,18,20-21H,2-8,10-11,13-17H2,1H3/b12-9-/t18-,20?/m1/s1
InChIKeyHVLYMPMGOPROFT-WAZCKVAXSA-N
XLogP4.89
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834

Frequently Asked Questions

What is the IUPAC name of oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 175059476) is oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC1CO1.
What is the InChIKey of oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is HVLYMPMGOPROFT-WAZCKVAXSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-16-19(22)24-20-17-23-20/h9,12,18,20-21H,2-8,10-11,13-17H2,1H3/b12-9-/t18-,20?/m1/s1.
What are the key properties of oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate?
oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 340.50 g/mol, XLogP of 4.89, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-yl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 175059476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).