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

C86H132O42 — CID 118067410

IUPAC1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
SMILESCCC(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)(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)C(=O)O
InChIInChI=1S/C86H132O42/c1-24-67(4,46(89)90)26-69(6,48(93)94)28-71(8,50(97)98)30-73(10,52(101)102)32-75(12,54(105)106)34-77(14,56(109)110)36-79(16,58(113)114)38-81(18,60(117)118)40-83(20,62(121)122)42-85(22,64(125)126)44-86(23,65(127)128)43-84(21,63(123)124)41-82(19,61(119)120)39-80(17,59(115)116)37-78(15,57(111)112)35-76(13,55(107)108)33-74(11,53(103)104)31-72(9,51(99)100)29-70(7,49(95)96)27-68(5,47(91)92)25-66(2,3)45(87)88/h24-44H2,1-23H3,(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)(H,123,124)(H,125,126)(H,127,128)
InChIKeyFCRPDNXDTCUDHM-UHFFFAOYSA-N
MW1837.96 g/mol
LogP11.13
Rot. Bonds62

About 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

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 (PubChem CID 118067410) has the molecular formula C86H132O42 and a molecular weight of 1837.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
PubChem CID118067410
Molecular FormulaC86H132O42
Molecular Weight1837.96 g/mol
Exact Mass1836.82
IUPAC Name1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
SMILESCCC(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)(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)C(=O)O
InChIInChI=1S/C86H132O42/c1-24-67(4,46(89)90)26-69(6,48(93)94)28-71(8,50(97)98)30-73(10,52(101)102)32-75(12,54(105)106)34-77(14,56(109)110)36-79(16,58(113)114)38-81(18,60(117)118)40-83(20,62(121)122)42-85(22,64(125)126)44-86(23,65(127)128)43-84(21,63(123)124)41-82(19,61(119)120)39-80(17,59(115)116)37-78(15,57(111)112)35-76(13,55(107)108)33-74(11,53(103)104)31-72(9,51(99)100)29-70(7,49(95)96)27-68(5,47(91)92)25-66(2,3)45(87)88/h24-44H2,1-23H3,(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)(H,123,124)(H,125,126)(H,127,128)
InChIKeyFCRPDNXDTCUDHM-UHFFFAOYSA-N
XLogP11.13
TPSA783.30 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds62
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001837.96
LogP ≤ 511.13
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

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
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-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
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tetratetracontamethylheptaoctacontane-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-tritetracontacarboxylic acid
CID 140793312
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
2,2,4-trimethyl-4-propylpentanedioic acid
CID 19091003
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
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
4-bromo-2-ethyl-2,4-dimethylhexanoic acid
CID 130468141
4-hydroxy-2,2,4-trimethylhexanoic acid
CID 114495175
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
4-amino-2,2,4-trimethylhexanoic acid
CID 89085708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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)(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)C(=O)O.
What is the InChIKey of 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?
The InChIKey is FCRPDNXDTCUDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H132O42/c1-24-67(4,46(89)90)26-69(6,48(93)94)28-71(8,50(97)98)30-73(10,52(101)102)32-75(12,54(105)106)34-77(14,56(109)110)36-79(16,58(113)114)38-81(18,60(117)118)40-83(20,62(121)122)42-85(22,64(125)126)44-86(23,65(127)128)43-84(21,63(123)124)41-82(19,61(119)120)39-80(17,59(115)116)37-78(15,57(111)112)35-76(13,55(107)108)33-74(11,53(103)104)31-72(9,51(99)100)29-70(7,49(95)96)27-68(5,47(91)92)25-66(2,3)45(87)88/h24-44H2,1-23H3,(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)(H,123,124)(H,125,126)(H,127,128).
What are the key properties of 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?
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 has a molecular weight of 1837.96 g/mol, XLogP of 11.13, 62 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118067410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).