2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate

C74H149NO2 — CID 59456217

IUPAC2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate
SMILESCCCCCC(CC)(CC)CC(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)CC(C)(CC)C(=O)OCCN(C)C
InChIInChI=1S/C74H149NO2/c1-26-48-49-50-71(46-21,47-22)60-72(53-64(23,27-2)63(76)77-52-51-75(24)25,61-73(54-65(28-3,29-4)30-5,55-66(31-6,32-7)33-8)56-67(34-9,35-10)36-11)62-74(57-68(37-12,38-13)39-14,58-69(40-15,41-16)42-17)59-70(43-18,44-19)45-20/h26-62H2,1-25H3
InChIKeyRZAWVQNUONBTBB-UHFFFAOYSA-N
MW1085.01 g/mol
LogP25.05
Rot. Bonds49

About 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate

2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate (PubChem CID 59456217) has the molecular formula C74H149NO2 and a molecular weight of 1085.01 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate
PubChem CID59456217
Molecular FormulaC74H149NO2
Molecular Weight1085.01 g/mol
Exact Mass1084.16
IUPAC Name2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate
SMILESCCCCCC(CC)(CC)CC(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)CC(C)(CC)C(=O)OCCN(C)C
InChIInChI=1S/C74H149NO2/c1-26-48-49-50-71(46-21,47-22)60-72(53-64(23,27-2)63(76)77-52-51-75(24)25,61-73(54-65(28-3,29-4)30-5,55-66(31-6,32-7)33-8)56-67(34-9,35-10)36-11)62-74(57-68(37-12,38-13)39-14,58-69(40-15,41-16)42-17)59-70(43-18,44-19)45-20/h26-62H2,1-25H3
InChIKeyRZAWVQNUONBTBB-UHFFFAOYSA-N
XLogP25.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds49
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.01
LogP ≤ 525.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate with MolForge

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Related Compounds

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CID 158569103
2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid
CID 158032758
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CID 170522359
CID 170522359
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
CID 58301351
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate?
The IUPAC name of 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate (CID 59456217) is 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate is CCCCCC(CC)(CC)CC(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)CC(C)(CC)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate?
The InChIKey is RZAWVQNUONBTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H149NO2/c1-26-48-49-50-71(46-21,47-22)60-72(53-64(23,27-2)63(76)77-52-51-75(24)25,61-73(54-65(28-3,29-4)30-5,55-66(31-6,32-7)33-8)56-67(34-9,35-10)36-11)62-74(57-68(37-12,38-13)39-14,58-69(40-15,41-16)42-17)59-70(43-18,44-19)45-20/h26-62H2,1-25H3.
What are the key properties of 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate?
2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate has a molecular weight of 1085.01 g/mol, XLogP of 25.05, 49 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate is sourced from PubChem (CID 59456217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).