bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium

C16H31N2O4Y- — CID 58481251

IUPACbis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium
SMILES[CH2-]CCC(C)(CC(C)C(=O)OCCNC)C(=O)OCCNC.[Y]
InChIInChI=1S/C16H31N2O4.Y/c1-6-7-16(3,15(20)22-11-9-18-5)12-13(2)14(19)21-10-8-17-4;/h13,17-18H,1,6-12H2,2-5H3;/q-1;
InChIKeyMRZOJSUOAYFNJB-UHFFFAOYSA-N
MW404.34 g/mol
LogP1.16
Rot. Bonds12

About bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium

bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium (PubChem CID 58481251) has the molecular formula C16H31N2O4Y- and a molecular weight of 404.34 g/mol. Its IUPAC name is bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium.

Molecular Properties

Compound Namebis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium
PubChem CID58481251
Molecular FormulaC16H31N2O4Y-
Molecular Weight404.34 g/mol
Exact Mass404.13
IUPAC Namebis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium
SMILES[CH2-]CCC(C)(CC(C)C(=O)OCCNC)C(=O)OCCNC.[Y]
InChIInChI=1S/C16H31N2O4.Y/c1-6-7-16(3,15(20)22-11-9-18-5)12-13(2)14(19)21-10-8-17-4;/h13,17-18H,1,6-12H2,2-5H3;/q-1;
InChIKeyMRZOJSUOAYFNJB-UHFFFAOYSA-N
XLogP1.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 138564197
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
2-(methylamino)ethyl 2-amino-3-methylbutanoate
CID 72523693
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
methane;methyl 2-(methylamino)ethyl carbonate
CID 160552254
2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 172897779
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
CID 159216345
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
ethyl 2-methyl-2-[2-(methylamino)ethoxy]propanoate
CID 82353172
2-trimethylsilylethyl 2,4,4-trimethylpentanoate
CID 123363662

Frequently Asked Questions

What is the IUPAC name of bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium?
The IUPAC name of bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium (CID 58481251) is bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium.
What is the SMILES notation for bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium?
The canonical SMILES for bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium is [CH2-]CCC(C)(CC(C)C(=O)OCCNC)C(=O)OCCNC.[Y].
What is the InChIKey of bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium?
The InChIKey is MRZOJSUOAYFNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2O4.Y/c1-6-7-16(3,15(20)22-11-9-18-5)12-13(2)14(19)21-10-8-17-4;/h13,17-18H,1,6-12H2,2-5H3;/q-1;.
What are the key properties of bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium?
bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium has a molecular weight of 404.34 g/mol, XLogP of 1.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium is sourced from PubChem (CID 58481251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).