2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate

C51H74O6 — CID 91523077

IUPAC2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
SMILESCCCCCCC#CC#CCCCCCC(=O)OCC(COC(=O)CCCCCC#CC#CCCCCCC)OC(=O)CCCCCC#CC#CCCCCCC
InChIInChI=1S/C51H74O6/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,4-18,31-47H2,1-3H3
InChIKeyJBCLQXITDPZTAD-UHFFFAOYSA-N
MW783.15 g/mol
LogP11.77
Rot. Bonds32

About 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate

2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate (PubChem CID 91523077) has the molecular formula C51H74O6 and a molecular weight of 783.15 g/mol. Its IUPAC name is 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate.

Molecular Properties

Compound Name2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
PubChem CID91523077
Molecular FormulaC51H74O6
Molecular Weight783.15 g/mol
Exact Mass782.55
IUPAC Name2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
SMILESCCCCCCC#CC#CCCCCCC(=O)OCC(COC(=O)CCCCCC#CC#CCCCCCC)OC(=O)CCCCCC#CC#CCCCCCC
InChIInChI=1S/C51H74O6/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,4-18,31-47H2,1-3H3
InChIKeyJBCLQXITDPZTAD-UHFFFAOYSA-N
XLogP11.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.15
LogP ≤ 511.77
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate 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-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
CID 24891282
[(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-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate?
The IUPAC name of 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate (CID 91523077) is 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate.
What is the SMILES notation for 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate?
The canonical SMILES for 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate is CCCCCCC#CC#CCCCCCC(=O)OCC(COC(=O)CCCCCC#CC#CCCCCCC)OC(=O)CCCCCC#CC#CCCCCCC.
What is the InChIKey of 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate?
The InChIKey is JBCLQXITDPZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74O6/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,4-18,31-47H2,1-3H3.
What are the key properties of 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate?
2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate has a molecular weight of 783.15 g/mol, XLogP of 11.77, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate is sourced from PubChem (CID 91523077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).