7-tert-butyl-7-methylcyclohepta-1,3,5-triene

C12H18 — CID 90813280

IUPAC7-tert-butyl-7-methylcyclohepta-1,3,5-triene
SMILESCC(C)(C)C1(C)C=CC=CC=C1
InChIInChI=1S/C12H18/c1-11(2,3)12(4)9-7-5-6-8-10-12/h5-10H,1-4H3
InChIKeyKVGRPKMORUWFLF-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.72
Rot. Bonds

About 7-tert-butyl-7-methylcyclohepta-1,3,5-triene

7-tert-butyl-7-methylcyclohepta-1,3,5-triene (PubChem CID 90813280) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 7-tert-butyl-7-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-tert-butyl-7-methylcyclohepta-1,3,5-triene
PubChem CID90813280
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name7-tert-butyl-7-methylcyclohepta-1,3,5-triene
SMILESCC(C)(C)C1(C)C=CC=CC=C1
InChIInChI=1S/C12H18/c1-11(2,3)12(4)9-7-5-6-8-10-12/h5-10H,1-4H3
InChIKeyKVGRPKMORUWFLF-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-7-methylcyclohepta-1,3,5-triene?
The IUPAC name of 7-tert-butyl-7-methylcyclohepta-1,3,5-triene (CID 90813280) is 7-tert-butyl-7-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-tert-butyl-7-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-tert-butyl-7-methylcyclohepta-1,3,5-triene is CC(C)(C)C1(C)C=CC=CC=C1.
What is the InChIKey of 7-tert-butyl-7-methylcyclohepta-1,3,5-triene?
The InChIKey is KVGRPKMORUWFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-11(2,3)12(4)9-7-5-6-8-10-12/h5-10H,1-4H3.
What are the key properties of 7-tert-butyl-7-methylcyclohepta-1,3,5-triene?
7-tert-butyl-7-methylcyclohepta-1,3,5-triene has a molecular weight of 162.28 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-7-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 90813280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).