2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate

C51H98O6 — CID 131869394

IUPAC2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])OC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2
InChIKeyPVNIQBQSYATKKL-DGRGSPICSA-N
MW834.50 g/mol
LogP16.43
Rot. Bonds50

About 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate

2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate (PubChem CID 131869394) has the molecular formula C51H98O6 and a molecular weight of 834.50 g/mol. Its IUPAC name is 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate.

Molecular Properties

Compound Name2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate
PubChem CID131869394
Molecular FormulaC51H98O6
Molecular Weight834.50 g/mol
Exact Mass833.91
IUPAC Name2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])OC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2
InChIKeyPVNIQBQSYATKKL-DGRGSPICSA-N
XLogP16.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.50
LogP ≤ 516.43
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'}

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Related Compounds

2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate
CID 131869395
[(2S)-3-dodecanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131803471
[(2R)-2,3-di(decanoyloxy)propyl] docosanoate
CID 131775898
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131806740
[(2R)-2-octanoyloxy-3-tridecanoyloxypropyl] octadecanoate
CID 131815927
(3-dodecanoyloxy-2-hexadecanoyloxypropyl) henicosanoate
CID 138204985
[(2S)-1-pentadecanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131806447
[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate
CID 131807153
[(2S)-2-docosanoyloxy-3-hexadecanoyloxypropyl] docosanoate
CID 131755060
(2-henicosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165214560
1,3-di(heptanoyloxy)propan-2-yl octanoate
CID 169445120
[(2S)-3-decanoyloxy-2-hexadecanoyloxypropyl] octadecanoate
CID 131778983

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate?
The IUPAC name of 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate (CID 131869394) is 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate.
What is the SMILES notation for 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate?
The canonical SMILES for 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])OC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate?
The InChIKey is PVNIQBQSYATKKL-DGRGSPICSA-N. The full InChI is InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2.
What are the key properties of 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate?
2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate has a molecular weight of 834.50 g/mol, XLogP of 16.43, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propyl 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate is sourced from PubChem (CID 131869394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).