3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane

C51H103NO5 — CID 168924381

IUPAC3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane
SMILESCC.CCCCC.CCCCCCCCC(CCC)OC=O.CCCCCCCCCOC.CCCCCCCCN(CCCCCCCC)c1c(C)c(=O)c1=O
InChIInChI=1S/C21H37NO2.C13H26O2.C10H22O.C5H12.C2H6/c1-4-6-8-10-12-14-16-22(17-15-13-11-9-7-5-2)19-18(3)20(23)21(19)24;1-3-5-6-7-8-9-11-13(10-4-2)15-12-14;1-3-4-5-6-7-8-9-10-11-2;1-3-5-4-2;1-2/h4-17H2,1-3H3;12-13H,3-11H2,1-2H3;3-10H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyMEQRIJFTPJMGNK-UHFFFAOYSA-N
MW810.39 g/mol
LogP15.80
Rot. Bonds36

About 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane

3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane (PubChem CID 168924381) has the molecular formula C51H103NO5 and a molecular weight of 810.39 g/mol. Its IUPAC name is 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane.

Molecular Properties

Compound Name3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane
PubChem CID168924381
Molecular FormulaC51H103NO5
Molecular Weight810.39 g/mol
Exact Mass809.78
IUPAC Name3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane
SMILESCC.CCCCC.CCCCCCCCC(CCC)OC=O.CCCCCCCCCOC.CCCCCCCCN(CCCCCCCC)c1c(C)c(=O)c1=O
InChIInChI=1S/C21H37NO2.C13H26O2.C10H22O.C5H12.C2H6/c1-4-6-8-10-12-14-16-22(17-15-13-11-9-7-5-2)19-18(3)20(23)21(19)24;1-3-5-6-7-8-9-11-13(10-4-2)15-12-14;1-3-4-5-6-7-8-9-10-11-2;1-3-5-4-2;1-2/h4-17H2,1-3H3;12-13H,3-11H2,1-2H3;3-10H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyMEQRIJFTPJMGNK-UHFFFAOYSA-N
XLogP15.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.39
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
CID 171538936
octadecan-8-yl formate
CID 171797323
hexatriacontan-18-yl formate
CID 144696165
heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate
CID 153333326
1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate
CID 88671924
1-ethoxydecan-3-yl formate
CID 173324667
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
heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
CID 142497720
[(10S)-tricos-6-yn-10-yl] formate
CID 101000921
butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate
CID 169229317
3-[2-(dimethylamino)ethylamino]-4-[8-octylhexadecyl(8-propyltetradecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
CID 170754956
[(2S,6R)-2-hydroxyundecan-6-yl] formate
CID 23230297

Frequently Asked Questions

What is the IUPAC name of 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane?
The IUPAC name of 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane (CID 168924381) is 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane.
What is the SMILES notation for 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane?
The canonical SMILES for 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane is CC.CCCCC.CCCCCCCCC(CCC)OC=O.CCCCCCCCCOC.CCCCCCCCN(CCCCCCCC)c1c(C)c(=O)c1=O.
What is the InChIKey of 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane?
The InChIKey is MEQRIJFTPJMGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2.C13H26O2.C10H22O.C5H12.C2H6/c1-4-6-8-10-12-14-16-22(17-15-13-11-9-7-5-2)19-18(3)20(23)21(19)24;1-3-5-6-7-8-9-11-13(10-4-2)15-12-14;1-3-4-5-6-7-8-9-10-11-2;1-3-5-4-2;1-2/h4-17H2,1-3H3;12-13H,3-11H2,1-2H3;3-10H2,1-2H3;3-5H2,1-2H3;1-2H3.
What are the key properties of 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane?
3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane has a molecular weight of 810.39 g/mol, XLogP of 15.80, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dioctylamino)-4-methylcyclobut-3-ene-1,2-dione;dodecan-4-yl formate;ethane;1-methoxynonane;pentane is sourced from PubChem (CID 168924381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).