3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate

C43H80O8 — CID 166581991

IUPAC3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
SMILESCCCCCCCCCCC(CCCCCCC(=O)OCCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C43H80O8/c1-5-7-9-11-13-15-18-24-31-41(51-39(4)45)33-26-21-22-28-35-43(47)49-37-29-36-48-42(46)34-27-20-16-19-25-32-40(50-38(3)44)30-23-17-14-12-10-8-6-2/h40-41H,5-37H2,1-4H3
InChIKeyWFGMXCPEKXWOIL-UHFFFAOYSA-N
MW725.10 g/mol
LogP12.07
Rot. Bonds38

About 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate

3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate (PubChem CID 166581991) has the molecular formula C43H80O8 and a molecular weight of 725.10 g/mol. Its IUPAC name is 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate.

Molecular Properties

Compound Name3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
PubChem CID166581991
Molecular FormulaC43H80O8
Molecular Weight725.10 g/mol
Exact Mass724.59
IUPAC Name3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
SMILESCCCCCCCCCCC(CCCCCCC(=O)OCCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C43H80O8/c1-5-7-9-11-13-15-18-24-31-41(51-39(4)45)33-26-21-22-28-35-43(47)49-37-29-36-48-42(46)34-27-20-16-19-25-32-40(50-38(3)44)30-23-17-14-12-10-8-6-2/h40-41H,5-37H2,1-4H3
InChIKeyWFGMXCPEKXWOIL-UHFFFAOYSA-N
XLogP12.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.10
LogP ≤ 512.07
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-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
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
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
CID 166582209

Frequently Asked Questions

What is the IUPAC name of 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate?
The IUPAC name of 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate (CID 166581991) is 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate.
What is the SMILES notation for 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate?
The canonical SMILES for 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate is CCCCCCCCCCC(CCCCCCC(=O)OCCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(C)=O)OC(C)=O.
What is the InChIKey of 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate?
The InChIKey is WFGMXCPEKXWOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80O8/c1-5-7-9-11-13-15-18-24-31-41(51-39(4)45)33-26-21-22-28-35-43(47)49-37-29-36-48-42(46)34-27-20-16-19-25-32-40(50-38(3)44)30-23-17-14-12-10-8-6-2/h40-41H,5-37H2,1-4H3.
What are the key properties of 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate?
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate has a molecular weight of 725.10 g/mol, XLogP of 12.07, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate is sourced from PubChem (CID 166581991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).