1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol

C75H121ClO11 — CID 158367983

IUPAC1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol
SMILESCCC(C)c1ccc(C)c(C)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(OC)c(C)c1.CCC(C)c1cccc(C(=O)CO)c1.CCC(C)c1cccc(C(C)=O)c1.CCC(C)c1cccc(CO)c1.CO.CO.CO.CO.CO.CO
InChIInChI=1S/C12H16O2.C12H18O.C12H16O.C12H18.C11H16O.C10H13Cl.6CH4O/c1-3-9(2)10-5-4-6-11(7-10)12(14)8-13;1-5-9(2)11-6-7-12(13-4)10(3)8-11;1-4-9(2)11-6-5-7-12(8-11)10(3)13;1-5-9(2)12-7-6-10(3)11(4)8-12;1-3-9(2)11-6-4-5-10(7-11)8-12;1-3-8(2)9-4-6-10(11)7-5-9;6*1-2/h4-7,9,13H,3,8H2,1-2H3;6-9H,5H2,1-4H3;5-9H,4H2,1-3H3;6-9H,5H2,1-4H3;4-7,9,12H,3,8H2,1-2H3;4-8H,3H2,1-2H3;6*2H,1H3
InChIKeyGUGOCCNRAKNFOX-UHFFFAOYSA-N
MW1234.23 g/mol
LogP17.31
Rot. Bonds17

About 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol

1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol (PubChem CID 158367983) has the molecular formula C75H121ClO11 and a molecular weight of 1234.23 g/mol. Its IUPAC name is 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol.

Molecular Properties

Compound Name1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol
PubChem CID158367983
Molecular FormulaC75H121ClO11
Molecular Weight1234.23 g/mol
Exact Mass1232.86
IUPAC Name1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol
SMILESCCC(C)c1ccc(C)c(C)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(OC)c(C)c1.CCC(C)c1cccc(C(=O)CO)c1.CCC(C)c1cccc(C(C)=O)c1.CCC(C)c1cccc(CO)c1.CO.CO.CO.CO.CO.CO
InChIInChI=1S/C12H16O2.C12H18O.C12H16O.C12H18.C11H16O.C10H13Cl.6CH4O/c1-3-9(2)10-5-4-6-11(7-10)12(14)8-13;1-5-9(2)11-6-7-12(13-4)10(3)8-11;1-4-9(2)11-6-5-7-12(8-11)10(3)13;1-5-9(2)12-7-6-10(3)11(4)8-12;1-3-9(2)11-6-4-5-10(7-11)8-12;1-3-8(2)9-4-6-10(11)7-5-9;6*1-2/h4-7,9,13H,3,8H2,1-2H3;6-9H,5H2,1-4H3;5-9H,4H2,1-3H3;6-9H,5H2,1-4H3;4-7,9,12H,3,8H2,1-2H3;4-8H,3H2,1-2H3;6*2H,1H3
InChIKeyGUGOCCNRAKNFOX-UHFFFAOYSA-N
XLogP17.31
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.23
LogP ≤ 517.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-butan-2-ylbenzene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;1-butan-2-yl-4-methoxybenzene;(5-butan-2-yl-2-methylphenyl)methanol;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;5-butan-2-yl-1,2,3,4-tetrahydronaphthalene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 163942249
2-(4-chlorophenyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133162635
1-butan-2-yl-3-tert-butylbenzene;1-butan-2-yl-3-ethylbenzene;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;(5-butan-2-yl-2-methylphenyl)methanol;(3-butan-2-ylphenyl)methanol;ethane
CID 158179721
(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
CID 17187784
1-(4-methoxy-3-methylphenyl)-2-phenylbutan-1-ol
CID 61082848
N-[1-(4-chlorophenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871442
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275
1-(4-chlorophenyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]methanesulfonamide
CID 133210545
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
1-(4-butan-2-ylphenyl)-2-(3-methoxyphenyl)ethanone
CID 43337811
6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid
CID 4023942
1-[(2R)-butan-2-yl]-3-[2-(4-methoxyphenyl)propyl]benzene
CID 155096208

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol?
The IUPAC name of 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol (CID 158367983) is 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol.
What is the SMILES notation for 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol?
The canonical SMILES for 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol is CCC(C)c1ccc(C)c(C)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(OC)c(C)c1.CCC(C)c1cccc(C(=O)CO)c1.CCC(C)c1cccc(C(C)=O)c1.CCC(C)c1cccc(CO)c1.CO.CO.CO.CO.CO.CO.
What is the InChIKey of 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol?
The InChIKey is GUGOCCNRAKNFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C12H18O.C12H16O.C12H18.C11H16O.C10H13Cl.6CH4O/c1-3-9(2)10-5-4-6-11(7-10)12(14)8-13;1-5-9(2)11-6-7-12(13-4)10(3)8-11;1-4-9(2)11-6-5-7-12(8-11)10(3)13;1-5-9(2)12-7-6-10(3)11(4)8-12;1-3-9(2)11-6-4-5-10(7-11)8-12;1-3-8(2)9-4-6-10(11)7-5-9;6*1-2/h4-7,9,13H,3,8H2,1-2H3;6-9H,5H2,1-4H3;5-9H,4H2,1-3H3;6-9H,5H2,1-4H3;4-7,9,12H,3,8H2,1-2H3;4-8H,3H2,1-2H3;6*2H,1H3.
What are the key properties of 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol?
1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol has a molecular weight of 1234.23 g/mol, XLogP of 17.31, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dimethylbenzene;4-butan-2-yl-1-methoxy-2-methylbenzene;1-(3-butan-2-ylphenyl)ethanone;1-(3-butan-2-ylphenyl)-2-hydroxyethanone;(3-butan-2-ylphenyl)methanol;methanol is sourced from PubChem (CID 158367983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).