1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate

C17H33NO4 — CID 131969809

IUPAC1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate
SMILESCOC(=O)C(C)(CC(C)C)CC(C)(C)C(=O)OCCN(C)C
InChIInChI=1S/C17H33NO4/c1-13(2)11-17(5,15(20)21-8)12-16(3,4)14(19)22-10-9-18(6)7/h13H,9-12H2,1-8H3
InChIKeySFVVFWITMOGNJG-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.73
Rot. Bonds9

About 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate

1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate (PubChem CID 131969809) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate
PubChem CID131969809
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate
SMILESCOC(=O)C(C)(CC(C)C)CC(C)(C)C(=O)OCCN(C)C
InChIInChI=1S/C17H33NO4/c1-13(2)11-17(5,15(20)21-8)12-16(3,4)14(19)22-10-9-18(6)7/h13H,9-12H2,1-8H3
InChIKeySFVVFWITMOGNJG-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261
2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 137436474
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
CID 159216345
2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 158569103
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
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
CID 170522359
CID 170522359
methyl 3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2,2-dimethylpropanoate
CID 79620913
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
CID 142590813
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[2-(2,4-dimethylpentanoyloxy)ethyl]amino]ethyl 2,2,4-trimethylpentanoate
CID 170076305
1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 158943234

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate (CID 131969809) is 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate is COC(=O)C(C)(CC(C)C)CC(C)(C)C(=O)OCCN(C)C.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate?
The InChIKey is SFVVFWITMOGNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-13(2)11-17(5,15(20)21-8)12-16(3,4)14(19)22-10-9-18(6)7/h13H,9-12H2,1-8H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate?
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate has a molecular weight of 315.45 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate is sourced from PubChem (CID 131969809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).