[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate

C39H74O5 — CID 169446535

IUPAC[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
SMILES[2H]C([2H])(O)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/i35D2,36D2,37D
InChIKeyQFAYEXQEVKDUJW-HSOOYJHASA-N
MW628.05 g/mol
LogP11.73
Rot. Bonds35

About [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate

[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate (PubChem CID 169446535) has the molecular formula C39H74O5 and a molecular weight of 628.05 g/mol. Its IUPAC name is [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
PubChem CID169446535
Molecular FormulaC39H74O5
Molecular Weight628.05 g/mol
Exact Mass627.59
IUPAC Name[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
SMILES[2H]C([2H])(O)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/i35D2,36D2,37D
InChIKeyQFAYEXQEVKDUJW-HSOOYJHASA-N
XLogP11.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.05
LogP ≤ 511.73
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 [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate with MolForge

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Related Compounds

[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate
CID 173002983
[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 5283481
[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate
CID 169438727
(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate
CID 131871089
(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
CID 71751309
[1,1,2,3,3-pentadeuterio-2,3-di(hexadecanoyloxy)propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 169439136
[(2R)-2-chloro-1,1,2,3,3-pentadeuterio-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
CID 132939547
[(2R)-1,1,2,3,3-pentadeuterio-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptadecanoate
CID 146171596
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol
CID 87876421
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165304383
[1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate
CID 138250232
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-tetratriacont-23-enoate
CID 165278351

Frequently Asked Questions

What is the IUPAC name of [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate?
The IUPAC name of [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate (CID 169446535) is [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate.
What is the SMILES notation for [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate?
The canonical SMILES for [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate is [2H]C([2H])(O)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate?
The InChIKey is QFAYEXQEVKDUJW-HSOOYJHASA-N. The full InChI is InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/i35D2,36D2,37D.
What are the key properties of [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate?
[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate has a molecular weight of 628.05 g/mol, XLogP of 11.73, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 169446535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).