9,10-di(undecanoyloxy)octadecyl undecanoate

C51H98O6 — CID 91163817

IUPAC9,10-di(undecanoyloxy)octadecyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCCCCCCCC(OC(=O)CCCCCCCCCC)C(CCCCCCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C51H98O6/c1-5-9-13-17-21-24-31-37-43-49(52)55-46-40-34-28-27-30-36-42-48(57-51(54)45-39-33-26-23-19-15-11-7-3)47(41-35-29-20-16-12-8-4)56-50(53)44-38-32-25-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3
InChIKeyMPJLEDOQIPOAEW-UHFFFAOYSA-N
MW807.34 g/mol
LogP16.43
Rot. Bonds46

About 9,10-di(undecanoyloxy)octadecyl undecanoate

9,10-di(undecanoyloxy)octadecyl undecanoate (PubChem CID 91163817) has the molecular formula C51H98O6 and a molecular weight of 807.34 g/mol. Its IUPAC name is 9,10-di(undecanoyloxy)octadecyl undecanoate.

Molecular Properties

Compound Name9,10-di(undecanoyloxy)octadecyl undecanoate
PubChem CID91163817
Molecular FormulaC51H98O6
Molecular Weight807.34 g/mol
Exact Mass806.74
IUPAC Name9,10-di(undecanoyloxy)octadecyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCCCCCCCC(OC(=O)CCCCCCCCCC)C(CCCCCCCC)OC(=O)CCCCCCCCCC
InChIInChI=1S/C51H98O6/c1-5-9-13-17-21-24-31-37-43-49(52)55-46-40-34-28-27-30-36-42-48(57-51(54)45-39-33-26-23-19-15-11-7-3)47(41-35-29-20-16-12-8-4)56-50(53)44-38-32-25-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3
InChIKeyMPJLEDOQIPOAEW-UHFFFAOYSA-N
XLogP16.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.34
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

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653

Frequently Asked Questions

What is the IUPAC name of 9,10-di(undecanoyloxy)octadecyl undecanoate?
The IUPAC name of 9,10-di(undecanoyloxy)octadecyl undecanoate (CID 91163817) is 9,10-di(undecanoyloxy)octadecyl undecanoate.
What is the SMILES notation for 9,10-di(undecanoyloxy)octadecyl undecanoate?
The canonical SMILES for 9,10-di(undecanoyloxy)octadecyl undecanoate is CCCCCCCCCCC(=O)OCCCCCCCCC(OC(=O)CCCCCCCCCC)C(CCCCCCCC)OC(=O)CCCCCCCCCC.
What is the InChIKey of 9,10-di(undecanoyloxy)octadecyl undecanoate?
The InChIKey is MPJLEDOQIPOAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98O6/c1-5-9-13-17-21-24-31-37-43-49(52)55-46-40-34-28-27-30-36-42-48(57-51(54)45-39-33-26-23-19-15-11-7-3)47(41-35-29-20-16-12-8-4)56-50(53)44-38-32-25-22-18-14-10-6-2/h47-48H,5-46H2,1-4H3.
What are the key properties of 9,10-di(undecanoyloxy)octadecyl undecanoate?
9,10-di(undecanoyloxy)octadecyl undecanoate has a molecular weight of 807.34 g/mol, XLogP of 16.43, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-di(undecanoyloxy)octadecyl undecanoate is sourced from PubChem (CID 91163817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).