4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate

C99H181N3O13 — CID 170059807

IUPAC4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
SMILESC=C(OCCOC(=O)CCN(CCCN(C)CCCN(CCCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)CCC(=O)OCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)CCC(=O)OCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)C1CCC(CCCC(C)CCCC(C)C)CC1
InChIInChI=1S/C99H181N3O13/c1-77(2)27-17-31-81(9)35-21-39-86-43-51-90(52-44-86)85(13)109-71-72-110-95(104)60-68-102(69-61-96(105)112-74-76-115-99(108)93-57-49-89(50-58-93)42-24-38-84(12)34-20-30-80(7)8)66-26-63-100(14)62-25-65-101(64-15-16-70-113-97(106)91-53-45-87(46-54-91)40-22-36-82(10)32-18-28-78(3)4)67-59-94(103)111-73-75-114-98(107)92-55-47-88(48-56-92)41-23-37-83(11)33-19-29-79(5)6/h77-84,86-93H,13,15-76H2,1-12,14H3
InChIKeyAMVIWBLIIXUPKK-UHFFFAOYSA-N
MW1621.54 g/mol
LogP23.80
Rot. Bonds68

About 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate

4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate (PubChem CID 170059807) has the molecular formula C99H181N3O13 and a molecular weight of 1621.54 g/mol. Its IUPAC name is 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
PubChem CID170059807
Molecular FormulaC99H181N3O13
Molecular Weight1621.54 g/mol
Exact Mass1620.36
IUPAC Name4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
SMILESC=C(OCCOC(=O)CCN(CCCN(C)CCCN(CCCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)CCC(=O)OCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)CCC(=O)OCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)C1CCC(CCCC(C)CCCC(C)C)CC1
InChIInChI=1S/C99H181N3O13/c1-77(2)27-17-31-81(9)35-21-39-86-43-51-90(52-44-86)85(13)109-71-72-110-95(104)60-68-102(69-61-96(105)112-74-76-115-99(108)93-57-49-89(50-58-93)42-24-38-84(12)34-20-30-80(7)8)66-26-63-100(14)62-25-65-101(64-15-16-70-113-97(106)91-53-45-87(46-54-91)40-22-36-82(10)32-18-28-78(3)4)67-59-94(103)111-73-75-114-98(107)92-55-47-88(48-56-92)41-23-37-83(11)33-19-29-79(5)6/h77-84,86-93H,13,15-76H2,1-12,14H3
InChIKeyAMVIWBLIIXUPKK-UHFFFAOYSA-N
XLogP23.80
TPSA176.75 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds68
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.54
LogP ≤ 523.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 169000885
N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane
CID 169000894
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
CID 163227537
dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
CID 71014506
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate?
The IUPAC name of 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate (CID 170059807) is 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate?
The canonical SMILES for 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate is C=C(OCCOC(=O)CCN(CCCN(C)CCCN(CCCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)CCC(=O)OCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)CCC(=O)OCCOC(=O)C1CCC(CCCC(C)CCCC(C)C)CC1)C1CCC(CCCC(C)CCCC(C)C)CC1.
What is the InChIKey of 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate?
The InChIKey is AMVIWBLIIXUPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H181N3O13/c1-77(2)27-17-31-81(9)35-21-39-86-43-51-90(52-44-86)85(13)109-71-72-110-95(104)60-68-102(69-61-96(105)112-74-76-115-99(108)93-57-49-89(50-58-93)42-24-38-84(12)34-20-30-80(7)8)66-26-63-100(14)62-25-65-101(64-15-16-70-113-97(106)91-53-45-87(46-54-91)40-22-36-82(10)32-18-28-78(3)4)67-59-94(103)111-73-75-114-98(107)92-55-47-88(48-56-92)41-23-37-83(11)33-19-29-79(5)6/h77-84,86-93H,13,15-76H2,1-12,14H3.
What are the key properties of 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate?
4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate has a molecular weight of 1621.54 g/mol, XLogP of 23.80, 68 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 170059807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).