[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate

C54H98O6 — CID 173002983

IUPAC[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCC/C=C\CCCCC)C([2H])(OC(=O)CCCCCCCCC/C=C\CCCCC)C([2H])([2H])OC(=O)CCCCCCCCC/C=C\CCCCC
InChIInChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,51H,4-15,22-50H2,1-3H3/b19-16-,20-17-,21-18-/i49D2,50D2,51D
InChIKeyOPJJLUSRUKHUFU-YWANIQAHSA-N
MW848.40 g/mol
LogP16.93
Rot. Bonds47

About [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate

[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate (PubChem CID 173002983) has the molecular formula C54H98O6 and a molecular weight of 848.40 g/mol. Its IUPAC name is [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate.

Molecular Properties

Compound Name[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate
PubChem CID173002983
Molecular FormulaC54H98O6
Molecular Weight848.40 g/mol
Exact Mass847.77
IUPAC Name[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCC/C=C\CCCCC)C([2H])(OC(=O)CCCCCCCCC/C=C\CCCCC)C([2H])([2H])OC(=O)CCCCCCCCC/C=C\CCCCC
InChIInChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,51H,4-15,22-50H2,1-3H3/b19-16-,20-17-,21-18-/i49D2,50D2,51D
InChIKeyOPJJLUSRUKHUFU-YWANIQAHSA-N
XLogP16.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.40
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate with MolForge

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Related Compounds

[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
[1,1,2,3,3-pentadeuterio-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate
CID 169446535
(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate
CID 131871089
[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)-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
[(2R)-2-chloro-1,1,2,3,3-pentadeuterio-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
CID 132939547
(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
CID 71751309
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate
CID 165295122
[3-[(Z)-icos-11-enoyl]oxy-2-tricosanoyloxypropyl] heptacosanoate
CID 165182773
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] nonadecanoate
CID 56938826
[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
CID 165313569

Frequently Asked Questions

What is the IUPAC name of [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate?
The IUPAC name of [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate (CID 173002983) is [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate.
What is the SMILES notation for [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate?
The canonical SMILES for [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate is [2H]C([2H])(OC(=O)CCCCCCCCC/C=C\CCCCC)C([2H])(OC(=O)CCCCCCCCC/C=C\CCCCC)C([2H])([2H])OC(=O)CCCCCCCCC/C=C\CCCCC.
What is the InChIKey of [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate?
The InChIKey is OPJJLUSRUKHUFU-YWANIQAHSA-N. The full InChI is InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,51H,4-15,22-50H2,1-3H3/b19-16-,20-17-,21-18-/i49D2,50D2,51D.
What are the key properties of [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate?
[1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate has a molecular weight of 848.40 g/mol, XLogP of 16.93, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,3,3-pentadeuterio-2,3-bis[[(Z)-heptadec-11-enoyl]oxy]propyl] (Z)-heptadec-11-enoate is sourced from PubChem (CID 173002983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).