benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid

C95H144O42 — CID 123711022

IUPACbenzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
SMILESCCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C82H126O40.C13H18O2/c1-23-64(4,44(85)86)25-66(6,46(89)90)27-68(8,48(93)94)29-70(10,50(97)98)31-72(12,52(101)102)33-74(14,54(105)106)35-76(16,56(109)110)37-78(18,58(113)114)39-80(20,60(117)118)41-82(22,62(121)122)42-81(21,61(119)120)40-79(19,59(115)116)38-77(17,57(111)112)36-75(15,55(107)108)34-73(13,53(103)104)32-71(11,51(99)100)30-69(9,49(95)96)28-67(7,47(91)92)26-65(5,45(87)88)24-63(2,3)43(83)84;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11/h23-42H2,1-22H3,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122);5-9H,4,10H2,1-3H3
InChIKeyNEWTVAWBBPDLAN-UHFFFAOYSA-N
MW1958.15 g/mol
LogP13.81
Rot. Bonds63

About benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid

benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid (PubChem CID 123711022) has the molecular formula C95H144O42 and a molecular weight of 1958.15 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid.

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
PubChem CID123711022
Molecular FormulaC95H144O42
Molecular Weight1958.15 g/mol
Exact Mass1956.91
IUPAC Namebenzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
SMILESCCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C82H126O40.C13H18O2/c1-23-64(4,44(85)86)25-66(6,46(89)90)27-68(8,48(93)94)29-70(10,50(97)98)31-72(12,52(101)102)33-74(14,54(105)106)35-76(16,56(109)110)37-78(18,58(113)114)39-80(20,60(117)118)41-82(22,62(121)122)42-81(21,61(119)120)40-79(19,59(115)116)38-77(17,57(111)112)36-75(15,55(107)108)34-73(13,53(103)104)32-71(11,51(99)100)30-69(9,49(95)96)28-67(7,47(91)92)26-65(5,45(87)88)24-63(2,3)43(83)84;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11/h23-42H2,1-22H3,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122);5-9H,4,10H2,1-3H3
InChIKeyNEWTVAWBBPDLAN-UHFFFAOYSA-N
XLogP13.81
TPSA772.30 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds63
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001958.15
LogP ≤ 513.81
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Analyze benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid with MolForge

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Related Compounds

tris(benzyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93-octatetracontamethylpentanonacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93-heptatetracontacarboxylic acid
CID 158198109
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
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-triacontamethylnonapentacontane-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-nonacosacarboxylic acid
CID 177116159
1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 58114727
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecamethyltritriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecacarboxylic acid
CID 159235400
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
CID 118067410
2-(1-methoxy-2-methyl-1-oxobutan-2-yl)-2,4-dimethyl-4-phenylmethoxycarbonylhexanoic acid
CID 58004877
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid?
The IUPAC name of benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid (CID 123711022) is benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid.
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid is CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid?
The InChIKey is NEWTVAWBBPDLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H126O40.C13H18O2/c1-23-64(4,44(85)86)25-66(6,46(89)90)27-68(8,48(93)94)29-70(10,50(97)98)31-72(12,52(101)102)33-74(14,54(105)106)35-76(16,56(109)110)37-78(18,58(113)114)39-80(20,60(117)118)41-82(22,62(121)122)42-81(21,61(119)120)40-79(19,59(115)116)38-77(17,57(111)112)36-75(15,55(107)108)34-73(13,53(103)104)32-71(11,51(99)100)30-69(9,49(95)96)28-67(7,47(91)92)26-65(5,45(87)88)24-63(2,3)43(83)84;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11/h23-42H2,1-22H3,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122);5-9H,4,10H2,1-3H3.
What are the key properties of benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid?
benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid has a molecular weight of 1958.15 g/mol, XLogP of 13.81, 63 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid is sourced from PubChem (CID 123711022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).