6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene

C17H22O — CID 153307030

IUPAC6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene
SMILESCOc1ccc(C2=CC3C(C2)C3C(C)(C)C)cc1
InChIInChI=1S/C17H22O/c1-17(2,3)16-14-9-12(10-15(14)16)11-5-7-13(18-4)8-6-11/h5-9,14-16H,10H2,1-4H3
InChIKeyZMKFKKMRJMXTNE-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.39
Rot. Bonds2

About 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene

6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene (PubChem CID 153307030) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene.

Molecular Properties

Compound Name6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene
PubChem CID153307030
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene
SMILESCOc1ccc(C2=CC3C(C2)C3C(C)(C)C)cc1
InChIInChI=1S/C17H22O/c1-17(2,3)16-14-9-12(10-15(14)16)11-5-7-13(18-4)8-6-11/h5-9,14-16H,10H2,1-4H3
InChIKeyZMKFKKMRJMXTNE-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene?
The IUPAC name of 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene (CID 153307030) is 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene.
What is the SMILES notation for 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene?
The canonical SMILES for 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene is COc1ccc(C2=CC3C(C2)C3C(C)(C)C)cc1.
What is the InChIKey of 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene?
The InChIKey is ZMKFKKMRJMXTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-17(2,3)16-14-9-12(10-15(14)16)11-5-7-13(18-4)8-6-11/h5-9,14-16H,10H2,1-4H3.
What are the key properties of 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene?
6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene has a molecular weight of 242.36 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-methoxyphenyl)bicyclo[3.1.0]hex-2-ene is sourced from PubChem (CID 153307030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).