2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate

C57H110O6 — CID 15789864

IUPAC2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)C(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C57H110O6/c1-7-13-19-25-28-34-40-45-51(43-37-31-22-16-10-4)55(58)61-49-54(63-57(60)53(47-39-33-24-18-12-6)48-42-36-30-27-21-15-9-3)50-62-56(59)52(44-38-32-23-17-11-5)46-41-35-29-26-20-14-8-2/h51-54H,7-50H2,1-6H3
InChIKeyQPFYLWLAVIDSQI-UHFFFAOYSA-N
MW891.50 g/mol
LogP18.34
Rot. Bonds50

About 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate

2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate (PubChem CID 15789864) has the molecular formula C57H110O6 and a molecular weight of 891.50 g/mol. Its IUPAC name is 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate.

Molecular Properties

Compound Name2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate
PubChem CID15789864
Molecular FormulaC57H110O6
Molecular Weight891.50 g/mol
Exact Mass890.83
IUPAC Name2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)C(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C57H110O6/c1-7-13-19-25-28-34-40-45-51(43-37-31-22-16-10-4)55(58)61-49-54(63-57(60)53(47-39-33-24-18-12-6)48-42-36-30-27-21-15-9-3)50-62-56(59)52(44-38-32-23-17-11-5)46-41-35-29-26-20-14-8-2/h51-54H,7-50H2,1-6H3
InChIKeyQPFYLWLAVIDSQI-UHFFFAOYSA-N
XLogP18.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.50
LogP ≤ 518.34
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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate?
The IUPAC name of 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate (CID 15789864) is 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate.
What is the SMILES notation for 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate?
The canonical SMILES for 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate is CCCCCCCCCC(CCCCCCC)C(=O)OCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)C(CCCCCCC)CCCCCCCCC.
What is the InChIKey of 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate?
The InChIKey is QPFYLWLAVIDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O6/c1-7-13-19-25-28-34-40-45-51(43-37-31-22-16-10-4)55(58)61-49-54(63-57(60)53(47-39-33-24-18-12-6)48-42-36-30-27-21-15-9-3)50-62-56(59)52(44-38-32-23-17-11-5)46-41-35-29-26-20-14-8-2/h51-54H,7-50H2,1-6H3.
What are the key properties of 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate?
2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate has a molecular weight of 891.50 g/mol, XLogP of 18.34, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate is sourced from PubChem (CID 15789864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).