bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate

C52H101NO7 — CID 171604178

IUPACbis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)C(C)(C)COCCN(C)C
InChIInChI=1S/C52H101NO7/c1-9-13-23-31-46(32-24-14-10-2)39-42-58-49(54)37-29-21-17-19-27-35-48(60-51(56)52(5,6)45-57-44-41-53(7)8)36-28-20-18-22-30-38-50(55)59-43-40-47(33-25-15-11-3)34-26-16-12-4/h46-48H,9-45H2,1-8H3
InChIKeyFNPWSQJOWHCPIL-UHFFFAOYSA-N
MW852.38 g/mol
LogP14.38
Rot. Bonds45

About bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate

bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate (PubChem CID 171604178) has the molecular formula C52H101NO7 and a molecular weight of 852.38 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate
PubChem CID171604178
Molecular FormulaC52H101NO7
Molecular Weight852.38 g/mol
Exact Mass851.76
IUPAC Namebis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)C(C)(C)COCCN(C)C
InChIInChI=1S/C52H101NO7/c1-9-13-23-31-46(32-24-14-10-2)39-42-58-49(54)37-29-21-17-19-27-35-48(60-51(56)52(5,6)45-57-44-41-53(7)8)36-28-20-18-22-30-38-50(55)59-43-40-47(33-25-15-11-3)34-26-16-12-4/h46-48H,9-45H2,1-8H3
InChIKeyFNPWSQJOWHCPIL-UHFFFAOYSA-N
XLogP14.38
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.38
LogP ≤ 514.38
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-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate
CID 172556956
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate?
The IUPAC name of bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate (CID 171604178) is bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate?
The canonical SMILES for bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)C(C)(C)COCCN(C)C.
What is the InChIKey of bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate?
The InChIKey is FNPWSQJOWHCPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101NO7/c1-9-13-23-31-46(32-24-14-10-2)39-42-58-49(54)37-29-21-17-19-27-35-48(60-51(56)52(5,6)45-57-44-41-53(7)8)36-28-20-18-22-30-38-50(55)59-43-40-47(33-25-15-11-3)34-26-16-12-4/h46-48H,9-45H2,1-8H3.
What are the key properties of bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate?
bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate has a molecular weight of 852.38 g/mol, XLogP of 14.38, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate is sourced from PubChem (CID 171604178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).