1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid

C42H66O20 — CID 58114727

IUPAC1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
SMILESCCC(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
InChIInChI=1S/C42H66O20/c1-13-34(4,24(45)46)15-36(6,26(49)50)17-38(8,28(53)54)19-40(10,30(57)58)21-42(12,32(61)62)22-41(11,31(59)60)20-39(9,29(55)56)18-37(7,27(51)52)16-35(5,25(47)48)14-33(2,3)23(43)44/h13-22H2,1-12H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyKKENOMBYKNOWDX-UHFFFAOYSA-N
MW890.97 g/mol
LogP5.84
Rot. Bonds29

About 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid

1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid (PubChem CID 58114727) has the molecular formula C42H66O20 and a molecular weight of 890.97 g/mol. Its IUPAC name is 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid.

Molecular Properties

Compound Name1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
PubChem CID58114727
Molecular FormulaC42H66O20
Molecular Weight890.97 g/mol
Exact Mass890.41
IUPAC Name1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
SMILESCCC(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
InChIInChI=1S/C42H66O20/c1-13-34(4,24(45)46)15-36(6,26(49)50)17-38(8,28(53)54)19-40(10,30(57)58)21-42(12,32(61)62)22-41(11,31(59)60)20-39(9,29(55)56)18-37(7,27(51)52)16-35(5,25(47)48)14-33(2,3)23(43)44/h13-22H2,1-12H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyKKENOMBYKNOWDX-UHFFFAOYSA-N
XLogP5.84
TPSA373.00 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.97
LogP ≤ 55.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 88566200
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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
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
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Frequently Asked Questions

What is the IUPAC name of 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid?
The IUPAC name of 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) is 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid.
What is the SMILES notation for 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid?
The canonical SMILES for 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid is CCC(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.
What is the InChIKey of 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid?
The InChIKey is KKENOMBYKNOWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O20/c1-13-34(4,24(45)46)15-36(6,26(49)50)17-38(8,28(53)54)19-40(10,30(57)58)21-42(12,32(61)62)22-41(11,31(59)60)20-39(9,29(55)56)18-37(7,27(51)52)16-35(5,25(47)48)14-33(2,3)23(43)44/h13-22H2,1-12H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid?
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid has a molecular weight of 890.97 g/mol, XLogP of 5.84, 29 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid is sourced from PubChem (CID 58114727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).