(2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid

C79H124O12 — CID 160506076

IUPAC(2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
SMILESC.C.C.CC(C)[C@@H](C)C(=O)O.CC(C)[C@@H](Cc1ccccc1)C(=O)O.Cc1ccc(C[C@@H](C(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CC(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CC(C)C(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24O2.C15H22O2.C14H20O2.C13H18O2.C12H16O2.C6H12O2.3CH4/c1-11(2)15(9-13(4)16(17)18)10-14-7-5-12(3)6-8-14;1-11(2)14(8-9-15(16)17)10-13-6-4-12(3)5-7-13;1-10(2)13(9-14(15)16)8-12-6-4-11(3)5-7-12;1-9(2)12(13(14)15)8-11-6-4-10(3)5-7-11;1-9(2)11(12(13)14)8-10-6-4-3-5-7-10;1-4(2)5(3)6(7)8;;;/h5-8,11,13,15H,9-10H2,1-4H3,(H,17,18);4-7,11,14H,8-10H2,1-3H3,(H,16,17);4-7,10,13H,8-9H2,1-3H3,(H,15,16);4-7,9,12H,8H2,1-3H3,(H,14,15);3-7,9,11H,8H2,1-2H3,(H,13,14);4-5H,1-3H3,(H,7,8);3*1H4/t13?,15-;14-;13-;12-;11-;5-;;;/m110111.../s1
InChIKeyQSKPOBNUBHRSEL-QVASRPHXSA-N
MW1265.85 g/mol
LogP19.63
Rot. Bonds27

About (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid

(2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid (PubChem CID 160506076) has the molecular formula C79H124O12 and a molecular weight of 1265.85 g/mol. Its IUPAC name is (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
PubChem CID160506076
Molecular FormulaC79H124O12
Molecular Weight1265.85 g/mol
Exact Mass1264.91
IUPAC Name(2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
SMILESC.C.C.CC(C)[C@@H](C)C(=O)O.CC(C)[C@@H](Cc1ccccc1)C(=O)O.Cc1ccc(C[C@@H](C(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CC(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CC(C)C(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24O2.C15H22O2.C14H20O2.C13H18O2.C12H16O2.C6H12O2.3CH4/c1-11(2)15(9-13(4)16(17)18)10-14-7-5-12(3)6-8-14;1-11(2)14(8-9-15(16)17)10-13-6-4-12(3)5-7-13;1-10(2)13(9-14(15)16)8-12-6-4-11(3)5-7-12;1-9(2)12(13(14)15)8-11-6-4-10(3)5-7-11;1-9(2)11(12(13)14)8-10-6-4-3-5-7-10;1-4(2)5(3)6(7)8;;;/h5-8,11,13,15H,9-10H2,1-4H3,(H,17,18);4-7,11,14H,8-10H2,1-3H3,(H,16,17);4-7,10,13H,8-9H2,1-3H3,(H,15,16);4-7,9,12H,8H2,1-3H3,(H,14,15);3-7,9,11H,8H2,1-2H3,(H,13,14);4-5H,1-3H3,(H,7,8);3*1H4/t13?,15-;14-;13-;12-;11-;5-;;;/m110111.../s1
InChIKeyQSKPOBNUBHRSEL-QVASRPHXSA-N
XLogP19.63
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.85
LogP ≤ 519.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid with MolForge

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Related Compounds

(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
CID 120686336
(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid
CID 88973344
2-(1-methylsulfonyl-3-phenylpropan-2-yl)pentanedioic acid
CID 22460496
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
(2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid
CID 58019158
(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
CID 172870226
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid?
The IUPAC name of (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid (CID 160506076) is (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid is C.C.C.CC(C)[C@@H](C)C(=O)O.CC(C)[C@@H](Cc1ccccc1)C(=O)O.Cc1ccc(C[C@@H](C(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CC(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CC(C)C(=O)O)C(C)C)cc1.Cc1ccc(C[C@@H](CCC(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid?
The InChIKey is QSKPOBNUBHRSEL-QVASRPHXSA-N. The full InChI is InChI=1S/C16H24O2.C15H22O2.C14H20O2.C13H18O2.C12H16O2.C6H12O2.3CH4/c1-11(2)15(9-13(4)16(17)18)10-14-7-5-12(3)6-8-14;1-11(2)14(8-9-15(16)17)10-13-6-4-12(3)5-7-13;1-10(2)13(9-14(15)16)8-12-6-4-11(3)5-7-12;1-9(2)12(13(14)15)8-11-6-4-10(3)5-7-11;1-9(2)11(12(13)14)8-10-6-4-3-5-7-10;1-4(2)5(3)6(7)8;;;/h5-8,11,13,15H,9-10H2,1-4H3,(H,17,18);4-7,11,14H,8-10H2,1-3H3,(H,16,17);4-7,10,13H,8-9H2,1-3H3,(H,15,16);4-7,9,12H,8H2,1-3H3,(H,14,15);3-7,9,11H,8H2,1-2H3,(H,13,14);4-5H,1-3H3,(H,7,8);3*1H4/t13?,15-;14-;13-;12-;11-;5-;;;/m110111.../s1.
What are the key properties of (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid?
(2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid has a molecular weight of 1265.85 g/mol, XLogP of 19.63, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-methylbutanoic acid;(2R)-2,3-dimethylbutanoic acid;(4R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]hexanoic acid;methane;(2R)-3-methyl-2-[(4-methylphenyl)methyl]butanoic acid;(4R)-5-methyl-4-[(4-methylphenyl)methyl]hexanoic acid;(3S)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 160506076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).