7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene

C16H24 — CID 148801538

IUPAC7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene
SMILESCC(C)(C)C1c2ccc(cc2)C1C(C)(C)C
InChIInChI=1S/C16H24/c1-15(2,3)13-11-7-9-12(10-8-11)14(13)16(4,5)6/h7-10,13-14H,1-6H3
InChIKeyOOCVYAUGFLCCJA-UHFFFAOYSA-N
MW216.37 g/mol
LogP4.96
Rot. Bonds

About 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene

7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene (PubChem CID 148801538) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene.

Molecular Properties

Compound Name7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene
PubChem CID148801538
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Name7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene
SMILESCC(C)(C)C1c2ccc(cc2)C1C(C)(C)C
InChIInChI=1S/C16H24/c1-15(2,3)13-11-7-9-12(10-8-11)14(13)16(4,5)6/h7-10,13-14H,1-6H3
InChIKeyOOCVYAUGFLCCJA-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid
CID 145312886
cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde
CID 10934221
4-(4-tert-butylcyclohexyl)benzaldehyde
CID 117363264
2,3-ditert-butyl-2,3-dihydrothieno[2,3-b]pyridine
CID 58849853
4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one
CID 21387346
4-(4-tert-butylcyclohexyl)aniline
CID 141087341
2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 159665212
1-[2,3-bis(4-methylphenyl)cyclopropyl]-4-tert-butylbenzene
CID 123709825
1-[4-(4-tert-butylcyclohexyl)phenyl]cyclobutan-1-amine
CID 117460035
(1S,3S,4S,5S)-3-tert-butyl-4-phenylbicyclo[3.1.0]hexan-2-one
CID 101155750
tert-butyl formate;1-fluoro-4-(4-methoxyphenyl)piperidine
CID 175323964
2-tert-butyl-5-methyl-2,3-dihydrothiophene
CID 66656604

Frequently Asked Questions

What is the IUPAC name of 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene?
The IUPAC name of 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene (CID 148801538) is 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene.
What is the SMILES notation for 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene?
The canonical SMILES for 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene is CC(C)(C)C1c2ccc(cc2)C1C(C)(C)C.
What is the InChIKey of 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene?
The InChIKey is OOCVYAUGFLCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24/c1-15(2,3)13-11-7-9-12(10-8-11)14(13)16(4,5)6/h7-10,13-14H,1-6H3.
What are the key properties of 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene?
7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene has a molecular weight of 216.37 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-ditert-butylbicyclo[2.2.2]octa-1,3,5-triene is sourced from PubChem (CID 148801538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).