2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane

C18H26 — CID 169322208

IUPAC2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane
SMILESCc1cccc(C2CC3CCC2C3)c1C(C)(C)C
InChIInChI=1S/C18H26/c1-12-6-5-7-15(17(12)18(2,3)4)16-11-13-8-9-14(16)10-13/h5-7,13-14,16H,8-11H2,1-4H3
InChIKeyPXTVIQCEPTVJBQ-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.20
Rot. Bonds1

About 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane

2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane (PubChem CID 169322208) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane
PubChem CID169322208
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane
SMILESCc1cccc(C2CC3CCC2C3)c1C(C)(C)C
InChIInChI=1S/C18H26/c1-12-6-5-7-15(17(12)18(2,3)4)16-11-13-8-9-14(16)10-13/h5-7,13-14,16H,8-11H2,1-4H3
InChIKeyPXTVIQCEPTVJBQ-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,2R,4S)-2-(2-methylphenyl)bicyclo[2.2.1]heptane
CID 10397553
2-(2,4-dimethylphenyl)bicyclo[2.2.1]heptane
CID 15514590
2-(2-tert-butyl-5-methylphenyl)bicyclo[2.2.1]heptane
CID 169322267
3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol
CID 92980858
2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid
CID 118566261
2-(2-bicyclo[2.2.1]heptanyl)-N-methylaniline
CID 86079692
1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene
CID 161369431
1-(2-bicyclo[2.2.1]heptanyl)-5-chloronaphthalene
CID 170648879
(1S,2S,4R)-2-(2-phenylphenyl)bicyclo[2.2.1]heptane
CID 16687687
2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-methylpyridine
CID 102340250
1-(2-bicyclo[2.2.1]heptanyl)-3-methylnaphthalene
CID 153281935
3-(2-bicyclo[2.2.1]heptanyl)-1H-pyridin-2-one
CID 19748684

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane (CID 169322208) is 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane is Cc1cccc(C2CC3CCC2C3)c1C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane?
The InChIKey is PXTVIQCEPTVJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-12-6-5-7-15(17(12)18(2,3)4)16-11-13-8-9-14(16)10-13/h5-7,13-14,16H,8-11H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane?
2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane has a molecular weight of 242.41 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 169322208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).