2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene

C18H30 — CID 143640455

IUPAC2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene
SMILESCCC(C)(C)C1=CC(C)=CC(C)C=C1C(C)(C)C
InChIInChI=1S/C18H30/c1-9-18(7,8)16-12-14(3)10-13(2)11-15(16)17(4,5)6/h10-13H,9H2,1-8H3
InChIKeyLOKQPWWBGYQBML-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.92
Rot. Bonds2

About 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene

2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene (PubChem CID 143640455) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene
PubChem CID143640455
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene
SMILESCCC(C)(C)C1=CC(C)=CC(C)C=C1C(C)(C)C
InChIInChI=1S/C18H30/c1-9-18(7,8)16-12-14(3)10-13(2)11-15(16)17(4,5)6/h10-13H,9H2,1-8H3
InChIKeyLOKQPWWBGYQBML-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene (CID 143640455) is 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene is CCC(C)(C)C1=CC(C)=CC(C)C=C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene?
The InChIKey is LOKQPWWBGYQBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-9-18(7,8)16-12-14(3)10-13(2)11-15(16)17(4,5)6/h10-13H,9H2,1-8H3.
What are the key properties of 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene?
2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene has a molecular weight of 246.44 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143640455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).