[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

C78H150O9 — CID 102523418

IUPAC[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C78H150O9/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-75(79)84-67-73(86-77(81)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)65-83-66-74(87-78(82)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8)68-85-76(80)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4/h69-74H,9-68H2,1-8H3
InChIKeyPVQZOFSIXYDDHY-UHFFFAOYSA-N
MW1232.05 g/mol
LogP24.38
Rot. Bonds70

About [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate (PubChem CID 102523418) has the molecular formula C78H150O9 and a molecular weight of 1232.05 g/mol. Its IUPAC name is [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
PubChem CID102523418
Molecular FormulaC78H150O9
Molecular Weight1232.05 g/mol
Exact Mass1231.13
IUPAC Name[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C78H150O9/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-75(79)84-67-73(86-77(81)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)65-83-66-74(87-78(82)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8)68-85-76(80)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4/h69-74H,9-68H2,1-8H3
InChIKeyPVQZOFSIXYDDHY-UHFFFAOYSA-N
XLogP24.38
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds70
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.05
LogP ≤ 524.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The IUPAC name of [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate (CID 102523418) is [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate.
What is the SMILES notation for [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The canonical SMILES for [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The InChIKey is PVQZOFSIXYDDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H150O9/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-75(79)84-67-73(86-77(81)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)65-83-66-74(87-78(82)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8)68-85-76(80)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4/h69-74H,9-68H2,1-8H3.
What are the key properties of [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate has a molecular weight of 1232.05 g/mol, XLogP of 24.38, 70 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate is sourced from PubChem (CID 102523418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).