1-tert-butyl-4-methylcyclohepta-1,3-diene

C12H20 — CID 90801662

IUPAC1-tert-butyl-4-methylcyclohepta-1,3-diene
SMILESCC1=CC=C(C(C)(C)C)CCC1
InChIInChI=1S/C12H20/c1-10-6-5-7-11(9-8-10)12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyUJOCCZSGCLFOFO-UHFFFAOYSA-N
MW164.29 g/mol
LogP4.09
Rot. Bonds

About 1-tert-butyl-4-methylcyclohepta-1,3-diene

1-tert-butyl-4-methylcyclohepta-1,3-diene (PubChem CID 90801662) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 1-tert-butyl-4-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-4-methylcyclohepta-1,3-diene
PubChem CID90801662
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name1-tert-butyl-4-methylcyclohepta-1,3-diene
SMILESCC1=CC=C(C(C)(C)C)CCC1
InChIInChI=1S/C12H20/c1-10-6-5-7-11(9-8-10)12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyUJOCCZSGCLFOFO-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylcyclohepta-1,3-diene?
The IUPAC name of 1-tert-butyl-4-methylcyclohepta-1,3-diene (CID 90801662) is 1-tert-butyl-4-methylcyclohepta-1,3-diene.
What is the SMILES notation for 1-tert-butyl-4-methylcyclohepta-1,3-diene?
The canonical SMILES for 1-tert-butyl-4-methylcyclohepta-1,3-diene is CC1=CC=C(C(C)(C)C)CCC1.
What is the InChIKey of 1-tert-butyl-4-methylcyclohepta-1,3-diene?
The InChIKey is UJOCCZSGCLFOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-10-6-5-7-11(9-8-10)12(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-4-methylcyclohepta-1,3-diene?
1-tert-butyl-4-methylcyclohepta-1,3-diene has a molecular weight of 164.29 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylcyclohepta-1,3-diene is sourced from PubChem (CID 90801662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).