ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate

C23H49NO3 — CID 177193797

IUPACethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate
SMILESCCCCCCCCCN(CC)CCCOC(=O)CC(C)CCC.CCO
InChIInChI=1S/C21H43NO2.C2H6O/c1-5-8-9-10-11-12-13-16-22(7-3)17-14-18-24-21(23)19-20(4)15-6-2;1-2-3/h20H,5-19H2,1-4H3;3H,2H2,1H3
InChIKeyYULYOIOTAWFCBU-UHFFFAOYSA-N
MW387.65 g/mol
LogP5.82
Rot. Bonds17

About ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate

ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate (PubChem CID 177193797) has the molecular formula C23H49NO3 and a molecular weight of 387.65 g/mol. Its IUPAC name is ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate.

Molecular Properties

Compound Nameethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate
PubChem CID177193797
Molecular FormulaC23H49NO3
Molecular Weight387.65 g/mol
Exact Mass387.37
IUPAC Nameethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate
SMILESCCCCCCCCCN(CC)CCCOC(=O)CC(C)CCC.CCO
InChIInChI=1S/C21H43NO2.C2H6O/c1-5-8-9-10-11-12-13-16-22(7-3)17-14-18-24-21(23)19-20(4)15-6-2;1-2-3/h20H,5-19H2,1-4H3;3H,2H2,1H3
InChIKeyYULYOIOTAWFCBU-UHFFFAOYSA-N
XLogP5.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-methyldodecanoate
CID 88963101
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CID 155720658
3-(diethylamino)propyl octadecanoate
CID 139896219
diheptyl 3-methyldodecanedioate
CID 87115928
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
CID 170369434
6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
CID 163299451
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate
CID 170369278

Frequently Asked Questions

What is the IUPAC name of ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate?
The IUPAC name of ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate (CID 177193797) is ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate.
What is the SMILES notation for ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate?
The canonical SMILES for ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate is CCCCCCCCCN(CC)CCCOC(=O)CC(C)CCC.CCO.
What is the InChIKey of ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate?
The InChIKey is YULYOIOTAWFCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2.C2H6O/c1-5-8-9-10-11-12-13-16-22(7-3)17-14-18-24-21(23)19-20(4)15-6-2;1-2-3/h20H,5-19H2,1-4H3;3H,2H2,1H3.
What are the key properties of ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate?
ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate has a molecular weight of 387.65 g/mol, XLogP of 5.82, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate is sourced from PubChem (CID 177193797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).