decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid

C52H101N3O6 — CID 171538936

IUPACdecan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
SMILESCCCCCCC(CCC)OC=O.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCC)c1c(NCCN(C)C)c(=O)c1=O.O=CO
InChIInChI=1S/C40H77N3O2.C11H22O2.CH2O2/c1-6-9-12-15-19-24-29-36(30-25-20-16-13-10-7-2)31-26-21-18-23-28-34-43(33-27-22-17-14-11-8-3)38-37(39(44)40(38)45)41-32-35-42(4)5;1-3-5-6-7-9-11(8-4-2)13-10-12;2-1-3/h36,41H,6-35H2,1-5H3;10-11H,3-9H2,1-2H3;1H,(H,2,3)
InChIKeySSDMZVAHYNPYHY-UHFFFAOYSA-N
MW864.39 g/mol
LogP13.88
Rot. Bonds43

About decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid

decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid (PubChem CID 171538936) has the molecular formula C52H101N3O6 and a molecular weight of 864.39 g/mol. Its IUPAC name is decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid.

Molecular Properties

Compound Namedecan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
PubChem CID171538936
Molecular FormulaC52H101N3O6
Molecular Weight864.39 g/mol
Exact Mass863.77
IUPAC Namedecan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
SMILESCCCCCCC(CCC)OC=O.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCC)c1c(NCCN(C)C)c(=O)c1=O.O=CO
InChIInChI=1S/C40H77N3O2.C11H22O2.CH2O2/c1-6-9-12-15-19-24-29-36(30-25-20-16-13-10-7-2)31-26-21-18-23-28-34-43(33-27-22-17-14-11-8-3)38-37(39(44)40(38)45)41-32-35-42(4)5;1-3-5-6-7-9-11(8-4-2)13-10-12;2-1-3/h36,41H,6-35H2,1-5H3;10-11H,3-9H2,1-2H3;1H,(H,2,3)
InChIKeySSDMZVAHYNPYHY-UHFFFAOYSA-N
XLogP13.88
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.39
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
CID 170754956
nonyl 8-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376669
3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane
CID 168924381
dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate
CID 170755232
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate
CID 88671924
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389145
hexatriacontan-18-yl formate
CID 144696165
octadecan-8-yl formate
CID 171797323
bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate
CID 176974964
N',N'-dimethyl-N-(8-octyloctadecyl)ethane-1,2-diamine
CID 174256295

Frequently Asked Questions

What is the IUPAC name of decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid?
The IUPAC name of decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid (CID 171538936) is decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid.
What is the SMILES notation for decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid?
The canonical SMILES for decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid is CCCCCCC(CCC)OC=O.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCC)c1c(NCCN(C)C)c(=O)c1=O.O=CO.
What is the InChIKey of decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid?
The InChIKey is SSDMZVAHYNPYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77N3O2.C11H22O2.CH2O2/c1-6-9-12-15-19-24-29-36(30-25-20-16-13-10-7-2)31-26-21-18-23-28-34-43(33-27-22-17-14-11-8-3)38-37(39(44)40(38)45)41-32-35-42(4)5;1-3-5-6-7-9-11(8-4-2)13-10-12;2-1-3/h36,41H,6-35H2,1-5H3;10-11H,3-9H2,1-2H3;1H,(H,2,3).
What are the key properties of decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid?
decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid has a molecular weight of 864.39 g/mol, XLogP of 13.88, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid is sourced from PubChem (CID 171538936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).