2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate

C54H102O8 — CID 166582160

IUPAC2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C54H102O8/c1-5-9-13-17-19-25-31-39-49(61-53(57)45-37-23-15-11-7-3)41-33-27-21-29-35-43-51(55)59-47-48-60-52(56)44-36-30-22-28-34-42-50(40-32-26-20-18-14-10-6-2)62-54(58)46-38-24-16-12-8-4/h49-50H,5-48H2,1-4H3
InChIKeyJAUKLTPAOFRIQR-UHFFFAOYSA-N
MW879.40 g/mol
LogP16.36
Rot. Bonds49

About 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate

2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate (PubChem CID 166582160) has the molecular formula C54H102O8 and a molecular weight of 879.40 g/mol. Its IUPAC name is 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate.

Molecular Properties

Compound Name2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
PubChem CID166582160
Molecular FormulaC54H102O8
Molecular Weight879.40 g/mol
Exact Mass878.76
IUPAC Name2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C54H102O8/c1-5-9-13-17-19-25-31-39-49(61-53(57)45-37-23-15-11-7-3)41-33-27-21-29-35-43-51(55)59-47-48-60-52(56)44-36-30-22-28-34-42-50(40-32-26-20-18-14-10-6-2)62-54(58)46-38-24-16-12-8-4/h49-50H,5-48H2,1-4H3
InChIKeyJAUKLTPAOFRIQR-UHFFFAOYSA-N
XLogP16.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.40
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
CID 158185605
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779

Frequently Asked Questions

What is the IUPAC name of 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate?
The IUPAC name of 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate (CID 166582160) is 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate.
What is the SMILES notation for 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate?
The canonical SMILES for 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate is CCCCCCCCCC(CCCCCCCC(=O)OCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate?
The InChIKey is JAUKLTPAOFRIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102O8/c1-5-9-13-17-19-25-31-39-49(61-53(57)45-37-23-15-11-7-3)41-33-27-21-29-35-43-51(55)59-47-48-60-52(56)44-36-30-22-28-34-42-50(40-32-26-20-18-14-10-6-2)62-54(58)46-38-24-16-12-8-4/h49-50H,5-48H2,1-4H3.
What are the key properties of 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate?
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate has a molecular weight of 879.40 g/mol, XLogP of 16.36, 49 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate is sourced from PubChem (CID 166582160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).