3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene

C13H18 — CID 157184416

IUPAC3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC1Cc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C13H18/c1-9-7-10-8-11(13(2,3)4)5-6-12(9)10/h5-6,8-9H,7H2,1-4H3
InChIKeyQUTVSQQDJHVLFP-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.64
Rot. Bonds

About 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene

3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 157184416) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID157184416
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC1Cc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C13H18/c1-9-7-10-8-11(13(2,3)4)5-6-12(9)10/h5-6,8-9H,7H2,1-4H3
InChIKeyQUTVSQQDJHVLFP-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 124565703
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
7-tert-butyl-1,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64686570
(1R)-7-tert-butyl-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417895
2,2,5-tritert-butyl-1,3-dihydroindene
CID 165164993
4,7-ditert-butyl-3,4-dihydro-1H-isochromene
CID 90310317
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
2,5-ditert-butyl-2,3-dihydro-1-benzofuran
CID 58591214
5-tert-butyl-2-(2,4-dimethylphenyl)-2,3-dihydro-1H-indole
CID 3879014
4-tert-butyl-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 130466941
3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one
CID 13466563
3,6-ditert-butyl-1,2,3,4-tetrahydroquinoline
CID 63386279

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene (CID 157184416) is 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene is CC1Cc2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is QUTVSQQDJHVLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-9-7-10-8-11(13(2,3)4)5-6-12(9)10/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene?
3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 174.29 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 157184416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).