2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate

C45H86O6 — CID 131869395

IUPAC2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])[2H])OC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2
InChIKeyDUXYWXYOBMKGIN-NLBPYYKNSA-N
MW738.27 g/mol
LogP14.09
Rot. Bonds44

About 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate

2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate (PubChem CID 131869395) has the molecular formula C45H86O6 and a molecular weight of 738.27 g/mol. Its IUPAC name is 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate.

Molecular Properties

Compound Name2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate
PubChem CID131869395
Molecular FormulaC45H86O6
Molecular Weight738.27 g/mol
Exact Mass737.74
IUPAC Name2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])[2H])OC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2
InChIKeyDUXYWXYOBMKGIN-NLBPYYKNSA-N
XLogP14.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.27
LogP ≤ 514.09
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'}

Analyze 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131811697
[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] nonadecanoate
CID 131809789
(3-henicosanoyloxy-2-tetracosanoyloxypropyl) octacosanoate
CID 165268158
[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
CID 131817339
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) pentatriacontanoate
CID 165297758
(3-hexadecanoyloxy-2-pentadecanoyloxypropyl) hexadecanoate
CID 131754970
(3-heptadecanoyloxy-2-octacosanoyloxypropyl) octacosanoate
CID 165213854
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131771074
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate?
The IUPAC name of 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate (CID 131869395) is 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate.
What is the SMILES notation for 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate?
The canonical SMILES for 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate is [2H]C([2H])([2H])C([2H])([2H])CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])[2H])OC(=O)CCCCCCCCCCCC([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate?
The InChIKey is DUXYWXYOBMKGIN-NLBPYYKNSA-N. The full InChI is InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2.
What are the key properties of 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate?
2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate has a molecular weight of 738.27 g/mol, XLogP of 14.09, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(13,13,14,14,14-pentadeuteriotetradecanoyloxy)propyl 13,13,14,14,14-pentadeuteriotetradecanoate is sourced from PubChem (CID 131869395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).