2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate

C35H67NO6 — CID 146335552

IUPAC2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate
SMILESCOC(=O)C(C)(C(C)C)C(C)(C)CC(C)(C)C(C)(C(=O)OC)C(C)(C)C(C)(C)C(C)(C(=O)OCCN(C)C)C(C)(C)C
InChIInChI=1S/C35H67NO6/c1-24(2)33(14,25(37)40-19)29(6,7)23-30(8,9)35(16,26(38)41-20)32(12,13)31(10,11)34(15,28(3,4)5)27(39)42-22-21-36(17)18/h24H,21-23H2,1-20H3
InChIKeyQGPSOYJUAXOJBY-UHFFFAOYSA-N
MW597.92 g/mol
LogP7.65
Rot. Bonds14

About 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate

2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate (PubChem CID 146335552) has the molecular formula C35H67NO6 and a molecular weight of 597.92 g/mol. Its IUPAC name is 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate.

Molecular Properties

Compound Name2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate
PubChem CID146335552
Molecular FormulaC35H67NO6
Molecular Weight597.92 g/mol
Exact Mass597.50
IUPAC Name2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate
SMILESCOC(=O)C(C)(C(C)C)C(C)(C)CC(C)(C)C(C)(C(=O)OC)C(C)(C)C(C)(C)C(C)(C(=O)OCCN(C)C)C(C)(C)C
InChIInChI=1S/C35H67NO6/c1-24(2)33(14,25(37)40-19)29(6,7)23-30(8,9)35(16,26(38)41-20)32(12,13)31(10,11)34(15,28(3,4)5)27(39)42-22-21-36(17)18/h24H,21-23H2,1-20H3
InChIKeyQGPSOYJUAXOJBY-UHFFFAOYSA-N
XLogP7.65
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.92
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate with MolForge

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Related Compounds

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2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
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2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
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CID 170522359
CID 170522359
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2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 158569103
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
CID 91448235
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477
2-(dimethylamino)ethyl 2-hydroxypropanoate
CID 14179203
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
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3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
CID 163919328

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate?
The IUPAC name of 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate (CID 146335552) is 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate.
What is the SMILES notation for 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate?
The canonical SMILES for 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate is COC(=O)C(C)(C(C)C)C(C)(C)CC(C)(C)C(C)(C(=O)OC)C(C)(C)C(C)(C)C(C)(C(=O)OCCN(C)C)C(C)(C)C.
What is the InChIKey of 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate?
The InChIKey is QGPSOYJUAXOJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67NO6/c1-24(2)33(14,25(37)40-19)29(6,7)23-30(8,9)35(16,26(38)41-20)32(12,13)31(10,11)34(15,28(3,4)5)27(39)42-22-21-36(17)18/h24H,21-23H2,1-20H3.
What are the key properties of 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate?
2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate has a molecular weight of 597.92 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(dimethylamino)ethyl] 5-O,9-O-dimethyl 2,2,3,4,4,5,5,6,7,7,9,9,10,11-tetradecamethyldodecane-2,5,9-tricarboxylate is sourced from PubChem (CID 146335552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).