(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate

C34H62O5 — CID 59048115

IUPAC(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate
SMILESC=CCC(CCCCCC)OC(=O)CCCCCOC(=O)CCCCCCC/C=C\CC(O)CCCCCC
InChIInChI=1S/C34H62O5/c1-4-7-9-18-25-31(35)26-19-15-13-11-12-14-16-21-28-33(36)38-30-23-17-22-29-34(37)39-32(24-6-3)27-20-10-8-5-2/h6,15,19,31-32,35H,3-5,7-14,16-18,20-30H2,1-2H3/b19-15-
InChIKeyVZTMCRIEPJBVJU-CYVLTUHYSA-N
MW550.87 g/mol
LogP9.56
Rot. Bonds29

About (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate

(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate (PubChem CID 59048115) has the molecular formula C34H62O5 and a molecular weight of 550.87 g/mol. Its IUPAC name is (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate
PubChem CID59048115
Molecular FormulaC34H62O5
Molecular Weight550.87 g/mol
Exact Mass550.46
IUPAC Name(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate
SMILESC=CCC(CCCCCC)OC(=O)CCCCCOC(=O)CCCCCCC/C=C\CC(O)CCCCCC
InChIInChI=1S/C34H62O5/c1-4-7-9-18-25-31(35)26-19-15-13-11-12-14-16-21-28-33(36)38-30-23-17-22-29-34(37)39-32(24-6-3)27-20-10-8-5-2/h6,15,19,31-32,35H,3-5,7-14,16-18,20-30H2,1-2H3/b19-15-
InChIKeyVZTMCRIEPJBVJU-CYVLTUHYSA-N
XLogP9.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate with MolForge

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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
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
CID 91488204
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855

Frequently Asked Questions

What is the IUPAC name of (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate?
The IUPAC name of (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate (CID 59048115) is (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate is C=CCC(CCCCCC)OC(=O)CCCCCOC(=O)CCCCCCC/C=C\CC(O)CCCCCC.
What is the InChIKey of (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate?
The InChIKey is VZTMCRIEPJBVJU-CYVLTUHYSA-N. The full InChI is InChI=1S/C34H62O5/c1-4-7-9-18-25-31(35)26-19-15-13-11-12-14-16-21-28-33(36)38-30-23-17-22-29-34(37)39-32(24-6-3)27-20-10-8-5-2/h6,15,19,31-32,35H,3-5,7-14,16-18,20-30H2,1-2H3/b19-15-.
What are the key properties of (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate?
(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate has a molecular weight of 550.87 g/mol, XLogP of 9.56, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 59048115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).