8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate

C24H47O8P — CID 139925162

IUPAC8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate
SMILESCCCC(=O)OCCCCCCCCOP(=O)(O)OCCCCCCCCOC(=O)CCC
InChIInChI=1S/C24H47O8P/c1-3-17-23(25)29-19-13-9-5-7-11-15-21-31-33(27,28)32-22-16-12-8-6-10-14-20-30-24(26)18-4-2/h3-22H2,1-2H3,(H,27,28)
InChIKeyYSHNWJSMKFGURA-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.49
Rot. Bonds24

About 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate

8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate (PubChem CID 139925162) has the molecular formula C24H47O8P and a molecular weight of 494.61 g/mol. Its IUPAC name is 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate.

Molecular Properties

Compound Name8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate
PubChem CID139925162
Molecular FormulaC24H47O8P
Molecular Weight494.61 g/mol
Exact Mass494.30
IUPAC Name8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate
SMILESCCCC(=O)OCCCCCCCCOP(=O)(O)OCCCCCCCCOC(=O)CCC
InChIInChI=1S/C24H47O8P/c1-3-17-23(25)29-19-13-9-5-7-11-15-21-31-33(27,28)32-22-16-12-8-6-10-14-20-30-24(26)18-4-2/h3-22H2,1-2H3,(H,27,28)
InChIKeyYSHNWJSMKFGURA-UHFFFAOYSA-N
XLogP6.49
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

10-[hydroxy(10-pentanoyloxydecoxy)phosphoryl]oxydecyl pentanoate
CID 139925196
pentadecyl butanoate
CID 560582
4-phosphonooxybutyl tetradecanoate
CID 15175669
butane;dodecyl butanoate
CID 91569021
pentyl butanoate
CID 10890
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
6-aminohexyl butanoate
CID 15683407
4-butanoyloxybutyl heptanoate
CID 176849500
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate?
The IUPAC name of 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate (CID 139925162) is 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate.
What is the SMILES notation for 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate?
The canonical SMILES for 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate is CCCC(=O)OCCCCCCCCOP(=O)(O)OCCCCCCCCOC(=O)CCC.
What is the InChIKey of 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate?
The InChIKey is YSHNWJSMKFGURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47O8P/c1-3-17-23(25)29-19-13-9-5-7-11-15-21-31-33(27,28)32-22-16-12-8-6-10-14-20-30-24(26)18-4-2/h3-22H2,1-2H3,(H,27,28).
What are the key properties of 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate?
8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate has a molecular weight of 494.61 g/mol, XLogP of 6.49, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate is sourced from PubChem (CID 139925162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).