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

C83H142O3 — CID 158179721

IUPAC1-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
SMILESCC.CC.CC.CC.CC.CC.CCC(C)c1ccc(C)c(CO)c1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1cccc(C(C)(C)C)c1.CCC(C)c1cccc(CO)c1.CCc1cccc(C(C)CC)c1
InChIInChI=1S/C14H22.C12H18O.C12H18.2C11H16O.C11H16.6C2H6/c1-6-11(2)12-8-7-9-13(10-12)14(3,4)5;1-4-9(2)11-6-5-10(3)12(7-11)8-13;1-4-10(3)12-8-6-7-11(5-2)9-12;1-4-9(2)10-5-7-11(12-3)8-6-10;1-3-9(2)11-6-4-5-10(7-11)8-12;1-4-10(3)11-7-5-9(2)6-8-11;6*1-2/h7-11H,6H2,1-5H3;5-7,9,13H,4,8H2,1-3H3;6-10H,4-5H2,1-3H3;5-9H,4H2,1-3H3;4-7,9,12H,3,8H2,1-2H3;5-8,10H,4H2,1-3H3;6*1-2H3
InChIKeyFYKZOMLQUHWDTQ-UHFFFAOYSA-N
MW1188.05 g/mol
LogP26.83
Rot. Bonds16

About 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

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 (PubChem CID 158179721) has the molecular formula C83H142O3 and a molecular weight of 1188.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158179721
Molecular FormulaC83H142O3
Molecular Weight1188.05 g/mol
Exact Mass1187.10
IUPAC Name1-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
SMILESCC.CC.CC.CC.CC.CC.CCC(C)c1ccc(C)c(CO)c1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1cccc(C(C)(C)C)c1.CCC(C)c1cccc(CO)c1.CCc1cccc(C(C)CC)c1
InChIInChI=1S/C14H22.C12H18O.C12H18.2C11H16O.C11H16.6C2H6/c1-6-11(2)12-8-7-9-13(10-12)14(3,4)5;1-4-9(2)11-6-5-10(3)12(7-11)8-13;1-4-10(3)12-8-6-7-11(5-2)9-12;1-4-9(2)10-5-7-11(12-3)8-6-10;1-3-9(2)11-6-4-5-10(7-11)8-12;1-4-10(3)11-7-5-9(2)6-8-11;6*1-2/h7-11H,6H2,1-5H3;5-7,9,13H,4,8H2,1-3H3;6-10H,4-5H2,1-3H3;5-9H,4H2,1-3H3;4-7,9,12H,3,8H2,1-2H3;5-8,10H,4H2,1-3H3;6*1-2H3
InChIKeyFYKZOMLQUHWDTQ-UHFFFAOYSA-N
XLogP26.83
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.05
LogP ≤ 526.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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;1,2-dimethyl-2,3-dihydro-1H-indene;2,3-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane
CID 161105592
1-[(2R)-butan-2-yl]-3-[2-(4-methoxyphenyl)propyl]benzene
CID 155096208
1-butan-2-yl-3-ethylbenzene
CID 528681
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
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
CID 23527699
CID 23527699
[(3-ethylphenyl)-(4-methoxyphenyl)methyl]hydrazine
CID 105190750
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-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348155
1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
CID 63438806
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348245
bis(butan-2-ylbenzene);4-butan-2-yl-1,2-dimethoxybenzene;(5-butan-2-yl-2,3-dimethoxyphenyl)methanol;1-butan-2-yl-4-methoxybenzene;2-butan-2-ylphenol;bis(3-butan-2-ylphenol);hexakis(4-butan-2-ylphenol)
CID 161104113

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CCC(C)c1ccc(C)c(CO)c1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1cccc(C(C)(C)C)c1.CCC(C)c1cccc(CO)c1.CCc1cccc(C(C)CC)c1.
What is the InChIKey of 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?
The InChIKey is FYKZOMLQUHWDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C12H18O.C12H18.2C11H16O.C11H16.6C2H6/c1-6-11(2)12-8-7-9-13(10-12)14(3,4)5;1-4-9(2)11-6-5-10(3)12(7-11)8-13;1-4-10(3)12-8-6-7-11(5-2)9-12;1-4-9(2)10-5-7-11(12-3)8-6-10;1-3-9(2)11-6-4-5-10(7-11)8-12;1-4-10(3)11-7-5-9(2)6-8-11;6*1-2/h7-11H,6H2,1-5H3;5-7,9,13H,4,8H2,1-3H3;6-10H,4-5H2,1-3H3;5-9H,4H2,1-3H3;4-7,9,12H,3,8H2,1-2H3;5-8,10H,4H2,1-3H3;6*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1188.05 g/mol, XLogP of 26.83, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158179721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).