3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)

C22H41O6Y — CID 140735921

IUPAC3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
SMILES[CH2-]COC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)OC)C(=O)OCCCC.[CH3-].[CH3-].[Y+3]
InChIInChI=1S/C20H35O6.2CH3.Y/c1-9-11-12-26-17(23)20(7,13-18(3,4)15(21)24-8)14-19(5,6)16(22)25-10-2;;;/h2,9-14H2,1,3-8H3;2*1H3;/q3*-1;+3
InChIKeyCOTKMQQXWYPZBC-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.62
Rot. Bonds11

About 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)

3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+) (PubChem CID 140735921) has the molecular formula C22H41O6Y and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+).

Molecular Properties

Compound Name3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
PubChem CID140735921
Molecular FormulaC22H41O6Y
Molecular Weight490.47 g/mol
Exact Mass490.20
IUPAC Name3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
SMILES[CH2-]COC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)OC)C(=O)OCCCC.[CH3-].[CH3-].[Y+3]
InChIInChI=1S/C20H35O6.2CH3.Y/c1-9-11-12-26-17(23)20(7,13-18(3,4)15(21)24-8)14-19(5,6)16(22)25-10-2;;;/h2,9-14H2,1,3-8H3;2*1H3;/q3*-1;+3
InChIKeyCOTKMQQXWYPZBC-UHFFFAOYSA-N
XLogP4.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
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
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
CID 23528133
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate
CID 126725784
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)?
The IUPAC name of 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+) (CID 140735921) is 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+).
What is the SMILES notation for 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)?
The canonical SMILES for 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+) is [CH2-]COC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)OC)C(=O)OCCCC.[CH3-].[CH3-].[Y+3].
What is the InChIKey of 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)?
The InChIKey is COTKMQQXWYPZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35O6.2CH3.Y/c1-9-11-12-26-17(23)20(7,13-18(3,4)15(21)24-8)14-19(5,6)16(22)25-10-2;;;/h2,9-14H2,1,3-8H3;2*1H3;/q3*-1;+3.
What are the key properties of 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)?
3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+) has a molecular weight of 490.47 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+) is sourced from PubChem (CID 140735921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).