1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene

C20H28O — CID 139988787

IUPAC1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene
SMILESCOc1c(C2=C(C(C)(C)C)CC=C2)cccc1C(C)(C)C
InChIInChI=1S/C20H28O/c1-19(2,3)16-12-8-10-14(16)15-11-9-13-17(18(15)21-7)20(4,5)6/h8-11,13H,12H2,1-7H3
InChIKeyVYEGYGOJZKEGIJ-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.75
Rot. Bonds2

About 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene

1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene (PubChem CID 139988787) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene
PubChem CID139988787
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene
SMILESCOc1c(C2=C(C(C)(C)C)CC=C2)cccc1C(C)(C)C
InChIInChI=1S/C20H28O/c1-19(2,3)16-12-8-10-14(16)15-11-9-13-17(18(15)21-7)20(4,5)6/h8-11,13H,12H2,1-7H3
InChIKeyVYEGYGOJZKEGIJ-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-tert-butyl-2-methoxyphenyl)pyrimidine
CID 118462786
(2-tert-butylcyclopenta-1,4-dien-1-yl)benzene
CID 102207082
(2-tert-butylcyclopenta-1,3-dien-1-yl)-(3-tert-butyl-2-methoxyphenyl)-dimethylsilane
CID 18347736
1-tert-butyl-2-methoxy-3-propan-2-ylbenzene
CID 58817173
2-(3-tert-butyl-2-methoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 126500067
2-(3-tert-butyl-2-methoxyphenyl)-5-methyl-1H-imidazole
CID 126500062
5-(3-tert-butyl-2-methoxyphenyl)-1-methyltetrazole
CID 126500099
2-tert-butyl-1-methoxy-4-methylbenzene;1,3-ditert-butyl-2-methoxybenzene
CID 143390166
3-tert-butyl-2-methoxybenzonitrile
CID 10397629
6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile
CID 164528968
1-tert-butyl-7-methoxynaphthalene
CID 608110
1-(3-tert-butyl-2-methoxyphenyl)-N-methylmethanamine
CID 57135698

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene?
The IUPAC name of 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene (CID 139988787) is 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene.
What is the SMILES notation for 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene?
The canonical SMILES for 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene is COc1c(C2=C(C(C)(C)C)CC=C2)cccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene?
The InChIKey is VYEGYGOJZKEGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-19(2,3)16-12-8-10-14(16)15-11-9-13-17(18(15)21-7)20(4,5)6/h8-11,13H,12H2,1-7H3.
What are the key properties of 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene?
1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene has a molecular weight of 284.44 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-tert-butylcyclopenta-1,4-dien-1-yl)-2-methoxybenzene is sourced from PubChem (CID 139988787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).