3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene

C12H16 — CID 15438926

IUPAC3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)(C)c1ccc2c(c1)CC2
InChIInChI=1S/C12H16/c1-12(2,3)11-7-6-9-4-5-10(9)8-11/h6-8H,4-5H2,1-3H3
InChIKeySZOHCUSXAPULIT-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.08
Rot. Bonds

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

3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 15438926) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID15438926
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)(C)c1ccc2c(c1)CC2
InChIInChI=1S/C12H16/c1-12(2,3)11-7-6-9-4-5-10(9)8-11/h6-8H,4-5H2,1-3H3
InChIKeySZOHCUSXAPULIT-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 145163348
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
CID 163562027
2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 58124109
2,2,5-tritert-butyl-1,3-dihydroindene
CID 165164993
2-(5,6,7,8-tetrahydronaphthalen-2-yl)propane-1,2-diamine
CID 3052971
6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 14692240
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
2,6-ditert-butyl-1,4-dihydronaphthalene
CID 10263787
6,13,20,27-tetratert-butylpentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4,6,8(32),11,13,15(31),18(30),19,21,25(29),26-dodecaene-29,30,31,32-tetrol
CID 12707932
1-(3,4-dimethylphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 63411446
6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride
CID 154880759

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene (CID 15438926) is 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene is CC(C)(C)c1ccc2c(c1)CC2.
What is the InChIKey of 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is SZOHCUSXAPULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-12(2,3)11-7-6-9-4-5-10(9)8-11/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene?
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 160.26 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 15438926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).