2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol

C91H200F3NO8S — CID 161488212

IUPAC2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol
SMILESCC(C)CC(CO)C(C)C.CC(C)CCCO.CC(C)CCO.CCCC(C)C(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCC(C)C.CCC[C@@H](C(=O)OC)C(C)C.CCC[C@@H](C(N)=O)C(C)C.CCC[C@@H](CO)C(C)C.CCC[C@H](C(C)C)C(F)(F)F.CSCCC(CO)C(C)C
InChIInChI=1S/C9H18O2.C9H20O.C8H15F3.C8H17NO.C8H18OS.C8H18O.2C8H18.2C7H16.C6H14O.C5H12O/c1-5-6-8(7(2)3)9(10)11-4;1-7(2)5-9(6-10)8(3)4;1-4-5-7(6(2)3)8(9,10)11;1-4-5-7(6(2)3)8(9)10;1-7(2)8(6-9)4-5-10-3;1-4-5-8(6-9)7(2)3;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;1-6(2)4-3-5-7;1-5(2)3-4-6/h7-8H,5-6H2,1-4H3;7-10H,5-6H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3,(H2,9,10);7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t8-;;2*7-;;8-;;;;;;/m1.11.0....../s1
InChIKeyWFGGPBVNSWSUCC-AKHJPXIVSA-N
MW1525.66 g/mol
LogP28.15
Rot. Bonds42

About 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol

2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol (PubChem CID 161488212) has the molecular formula C91H200F3NO8S and a molecular weight of 1525.66 g/mol. Its IUPAC name is 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol.

Molecular Properties

Compound Name2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol
PubChem CID161488212
Molecular FormulaC91H200F3NO8S
Molecular Weight1525.66 g/mol
Exact Mass1524.49
IUPAC Name2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol
SMILESCC(C)CC(CO)C(C)C.CC(C)CCCO.CC(C)CCO.CCCC(C)C(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCC(C)C.CCC[C@@H](C(=O)OC)C(C)C.CCC[C@@H](C(N)=O)C(C)C.CCC[C@@H](CO)C(C)C.CCC[C@H](C(C)C)C(F)(F)F.CSCCC(CO)C(C)C
InChIInChI=1S/C9H18O2.C9H20O.C8H15F3.C8H17NO.C8H18OS.C8H18O.2C8H18.2C7H16.C6H14O.C5H12O/c1-5-6-8(7(2)3)9(10)11-4;1-7(2)5-9(6-10)8(3)4;1-4-5-7(6(2)3)8(9,10)11;1-4-5-7(6(2)3)8(9)10;1-7(2)8(6-9)4-5-10-3;1-4-5-8(6-9)7(2)3;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;1-6(2)4-3-5-7;1-5(2)3-4-6/h7-8H,5-6H2,1-4H3;7-10H,5-6H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3,(H2,9,10);7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t8-;;2*7-;;8-;;;;;;/m1.11.0....../s1
InChIKeyWFGGPBVNSWSUCC-AKHJPXIVSA-N
XLogP28.15
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.66
LogP ≤ 528.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-(2-aminoethyl)-2-propan-2-ylpentanamide;(2R)-2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;(2R)-N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;(2R)-N-(2-hydroxy-2-methylpropyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;(2S)-3-methyl-2-phenylbutan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2S,3S)-3-methyl-2-propan-2-ylpentan-1-ol;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;(3R)-2-methyl-3-(trifluoromethyl)hexane;(4R)-4-propan-2-ylheptan-3-one;(2R)-2-propan-2-ylhexan-1-ol;(2S)-2-propan-2-ylhexan-1-ol;(2R)-2-propan-2-ylpentanamide;(2S)-2-propan-2-ylpentan-1-ol;(2R)-2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol
CID 158625492
2-(cyclopropylmethyl)-3-methylbutan-1-ol;2,3-dimethylhexane;N-(2-hydroxyethyl)-2-propan-2-ylpentanamide;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;3-methyl-2-phenylbutan-1-ol;methyl 2-propan-2-ylpentanoate;3-methyl-2-propan-2-ylpentan-1-ol;4-methyl-2-propan-2-ylpentan-1-ol;2-(2-methylpropyl)oxolane;4-propan-2-ylheptan-3-one;2-propan-2-ylhexan-1-ol;2-propan-2-ylpentanamide;2-propan-2-ylpentan-1-ol;2-propan-2-ylpropane-1,3-diol;1,1,1-trifluoro-3-propan-2-ylhexane
CID 161477326
1,1-difluoro-3-methylbutane;2,2-difluoro-5-methylhexane;N,3-dimethylbutanamide;N,3-dimethylbutan-1-amine;1-fluoro-2-(fluoromethyl)-3-methylbutane;1-isocyano-2-methylpropane;1-methoxy-2,3-dimethylbutane;1-methoxy-2-(methoxymethyl)-3-methylbutane;bis(1-methoxy-3-methylbutane);3-(methoxymethyl)-2,4-dimethylpentan-2-ol;2-(methoxymethyl)-3-methylbutanoic acid;2-(methoxymethyl)-3-methylbutan-1-ol;(2S)-2-methoxy-4-methylpentane;3-methylbutanamide;2-methylbutane;bis(3-methylbutan-1-ol);2-methylhexane;methyl 2-(methoxymethyl)-3-methylbutanoate;methyl 3-methylbutanoate;3-methyl-1-methylsulfanylbutane;bis(4-methylpentan-2-ol);(2S)-3-methyl-2-(trifluoromethyl)butan-1-ol;(2R)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane;(2S)-1,1,1-trifluoro-2-(methoxymethyl)-3-methylbutane
CID 157163932
methyl 2-propan-2-yltetradecanoate
CID 118450856
16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid
CID 175111700
methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate
CID 131982827
(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 122598637
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
(2S)-2-propan-2-ylheptan-1-ol
CID 122598639
(3R)-2-methyl-3-(trifluoromethyl)hexane
CID 122598619
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol?
The IUPAC name of 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol (CID 161488212) is 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol.
What is the SMILES notation for 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol?
The canonical SMILES for 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol is CC(C)CC(CO)C(C)C.CC(C)CCCO.CC(C)CCO.CCCC(C)C(C)C.CCCCC(C)C.CCCCC(C)C.CCCCCC(C)C.CCC[C@@H](C(=O)OC)C(C)C.CCC[C@@H](C(N)=O)C(C)C.CCC[C@@H](CO)C(C)C.CCC[C@H](C(C)C)C(F)(F)F.CSCCC(CO)C(C)C.
What is the InChIKey of 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol?
The InChIKey is WFGGPBVNSWSUCC-AKHJPXIVSA-N. The full InChI is InChI=1S/C9H18O2.C9H20O.C8H15F3.C8H17NO.C8H18OS.C8H18O.2C8H18.2C7H16.C6H14O.C5H12O/c1-5-6-8(7(2)3)9(10)11-4;1-7(2)5-9(6-10)8(3)4;1-4-5-7(6(2)3)8(9,10)11;1-4-5-7(6(2)3)8(9)10;1-7(2)8(6-9)4-5-10-3;1-4-5-8(6-9)7(2)3;1-5-6-8(4)7(2)3;1-4-5-6-7-8(2)3;2*1-4-5-6-7(2)3;1-6(2)4-3-5-7;1-5(2)3-4-6/h7-8H,5-6H2,1-4H3;7-10H,5-6H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3,(H2,9,10);7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t8-;;2*7-;;8-;;;;;;/m1.11.0....../s1.
What are the key properties of 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol?
2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol has a molecular weight of 1525.66 g/mol, XLogP of 28.15, 42 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhexane;3-methylbutan-1-ol;2-methylheptane;bis(2-methylhexane);(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol;4-methylpentan-1-ol;methyl (2R)-2-propan-2-ylpentanoate;(2R)-4-methyl-2-propan-2-ylpentan-1-ol;(3R)-2-methyl-3-(trifluoromethyl)hexane;(2R)-2-propan-2-ylpentanamide;(2R)-2-propan-2-ylpentan-1-ol is sourced from PubChem (CID 161488212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).