bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate

C45H79F6NO8 — CID 167543937

IUPACbis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate
SMILESCN(C)CCCCCCC(CCCCCCCC(=O)OCCCCCCCCC(=O)OC(F)(F)F)CCCCCCCC(=O)OCCCCCCCCC(=O)OC(F)(F)F
InChIInChI=1S/C45H79F6NO8/c1-52(2)36-26-16-15-21-31-39(29-19-9-7-13-22-32-40(53)57-37-27-17-5-3-11-24-34-42(55)59-44(46,47)48)30-20-10-8-14-23-33-41(54)58-38-28-18-6-4-12-25-35-43(56)60-45(49,50)51/h39H,3-38H2,1-2H3
InChIKeyWPQJAVXIQYZMSH-UHFFFAOYSA-N
MW876.11 g/mol
LogP13.25
Rot. Bonds41

About bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate

bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate (PubChem CID 167543937) has the molecular formula C45H79F6NO8 and a molecular weight of 876.11 g/mol. Its IUPAC name is bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate.

Molecular Properties

Compound Namebis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate
PubChem CID167543937
Molecular FormulaC45H79F6NO8
Molecular Weight876.11 g/mol
Exact Mass875.57
IUPAC Namebis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate
SMILESCN(C)CCCCCCC(CCCCCCCC(=O)OCCCCCCCCC(=O)OC(F)(F)F)CCCCCCCC(=O)OCCCCCCCCC(=O)OC(F)(F)F
InChIInChI=1S/C45H79F6NO8/c1-52(2)36-26-16-15-21-31-39(29-19-9-7-13-22-32-40(53)57-37-27-17-5-3-11-24-34-42(55)59-44(46,47)48)30-20-10-8-14-23-33-41(54)58-38-28-18-6-4-12-25-35-43(56)60-45(49,50)51/h39H,3-38H2,1-2H3
InChIKeyWPQJAVXIQYZMSH-UHFFFAOYSA-N
XLogP13.25
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.11
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate
CID 167580076
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
CID 170176245
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745

Frequently Asked Questions

What is the IUPAC name of bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate?
The IUPAC name of bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate (CID 167543937) is bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate.
What is the SMILES notation for bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate?
The canonical SMILES for bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate is CN(C)CCCCCCC(CCCCCCCC(=O)OCCCCCCCCC(=O)OC(F)(F)F)CCCCCCCC(=O)OCCCCCCCCC(=O)OC(F)(F)F.
What is the InChIKey of bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate?
The InChIKey is WPQJAVXIQYZMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79F6NO8/c1-52(2)36-26-16-15-21-31-39(29-19-9-7-13-22-32-40(53)57-37-27-17-5-3-11-24-34-42(55)59-44(46,47)48)30-20-10-8-14-23-33-41(54)58-38-28-18-6-4-12-25-35-43(56)60-45(49,50)51/h39H,3-38H2,1-2H3.
What are the key properties of bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate?
bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate has a molecular weight of 876.11 g/mol, XLogP of 13.25, 41 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[9-oxo-9-(trifluoromethoxy)nonyl] 9-[6-(dimethylamino)hexyl]heptadecanedioate is sourced from PubChem (CID 167543937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).