tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol

C69H102O7 — CID 160683321

IUPACtert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol
SMILESCC(C)(C)c1ccccc1.COc1ccc(C(C)(C)C)cc1OC.COc1ccc(CO)cc1C(C)(C)C.COc1cccc(C(C)(C)C)c1OC.Cc1cc(CO)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/3C12H18O2.C12H18O.C11H16.C10H14/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5;1-12(2,3)9-7-6-8-10(13-4)11(9)14-5;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-9-5-10(8-13)7-11(6-9)12(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9/h2*6-8H,1-5H3;5-7,13H,8H2,1-4H3;5-7,13H,8H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3
InChIKeyROKZLUAJPONWIX-UHFFFAOYSA-N
MW1043.57 g/mol
LogP17.55
Rot. Bonds7

About tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol

tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol (PubChem CID 160683321) has the molecular formula C69H102O7 and a molecular weight of 1043.57 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol
PubChem CID160683321
Molecular FormulaC69H102O7
Molecular Weight1043.57 g/mol
Exact Mass1042.76
IUPAC Nametert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol
SMILESCC(C)(C)c1ccccc1.COc1ccc(C(C)(C)C)cc1OC.COc1ccc(CO)cc1C(C)(C)C.COc1cccc(C(C)(C)C)c1OC.Cc1cc(CO)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/3C12H18O2.C12H18O.C11H16.C10H14/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5;1-12(2,3)9-7-6-8-10(13-4)11(9)14-5;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-9-5-10(8-13)7-11(6-9)12(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9/h2*6-8H,1-5H3;5-7,13H,8H2,1-4H3;5-7,13H,8H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3
InChIKeyROKZLUAJPONWIX-UHFFFAOYSA-N
XLogP17.55
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.57
LogP ≤ 517.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol?
The IUPAC name of tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol (CID 160683321) is tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol.
What is the SMILES notation for tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol?
The canonical SMILES for tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol is CC(C)(C)c1ccccc1.COc1ccc(C(C)(C)C)cc1OC.COc1ccc(CO)cc1C(C)(C)C.COc1cccc(C(C)(C)C)c1OC.Cc1cc(CO)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol?
The InChIKey is ROKZLUAJPONWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H18O2.C12H18O.C11H16.C10H14/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5;1-12(2,3)9-7-6-8-10(13-4)11(9)14-5;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-9-5-10(8-13)7-11(6-9)12(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9/h2*6-8H,1-5H3;5-7,13H,8H2,1-4H3;5-7,13H,8H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3.
What are the key properties of tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol?
tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol has a molecular weight of 1043.57 g/mol, XLogP of 17.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butyl-2,3-dimethoxybenzene;4-tert-butyl-1,2-dimethoxybenzene;(3-tert-butyl-4-methoxyphenyl)methanol;1-tert-butyl-3-methylbenzene;(3-tert-butyl-5-methylphenyl)methanol is sourced from PubChem (CID 160683321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).