9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate

C49H92O8 — CID 166582077

IUPAC9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCCCCCCCCCOC(=O)CCCCCCCCC(CCCCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C49H92O8/c1-5-7-9-11-14-21-29-37-47(57-45(4)51)39-31-23-19-25-33-41-49(53)55-43-35-27-18-13-17-26-34-42-54-48(52)40-32-24-16-15-22-30-38-46(56-44(3)50)36-28-20-12-10-8-6-2/h46-47H,5-43H2,1-4H3
InChIKeyJTRQILLVEYAVFY-UHFFFAOYSA-N
MW809.27 g/mol
LogP14.41
Rot. Bonds44

About 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate

9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate (PubChem CID 166582077) has the molecular formula C49H92O8 and a molecular weight of 809.27 g/mol. Its IUPAC name is 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate.

Molecular Properties

Compound Name9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
PubChem CID166582077
Molecular FormulaC49H92O8
Molecular Weight809.27 g/mol
Exact Mass808.68
IUPAC Name9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCCCCCCCCCOC(=O)CCCCCCCCC(CCCCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C49H92O8/c1-5-7-9-11-14-21-29-37-47(57-45(4)51)39-31-23-19-25-33-41-49(53)55-43-35-27-18-13-17-26-34-42-54-48(52)40-32-24-16-15-22-30-38-46(56-44(3)50)36-28-20-12-10-8-6-2/h46-47H,5-43H2,1-4H3
InChIKeyJTRQILLVEYAVFY-UHFFFAOYSA-N
XLogP14.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.27
LogP ≤ 514.41
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

3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
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
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511

Frequently Asked Questions

What is the IUPAC name of 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate?
The IUPAC name of 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate (CID 166582077) is 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate.
What is the SMILES notation for 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate?
The canonical SMILES for 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate is CCCCCCCCCC(CCCCCCCC(=O)OCCCCCCCCCOC(=O)CCCCCCCCC(CCCCCCCC)OC(C)=O)OC(C)=O.
What is the InChIKey of 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate?
The InChIKey is JTRQILLVEYAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92O8/c1-5-7-9-11-14-21-29-37-47(57-45(4)51)39-31-23-19-25-33-41-49(53)55-43-35-27-18-13-17-26-34-42-54-48(52)40-32-24-16-15-22-30-38-46(56-44(3)50)36-28-20-12-10-8-6-2/h46-47H,5-43H2,1-4H3.
What are the key properties of 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate?
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate has a molecular weight of 809.27 g/mol, XLogP of 14.41, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate is sourced from PubChem (CID 166582077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).