1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene

C17H28 — CID 142912558

IUPAC1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene
SMILESCCC(C)(CC)C1=CC=C(C(C)(C)C)CC=C1
InChIInChI=1S/C17H28/c1-7-17(6,8-2)15-11-9-10-14(12-13-15)16(3,4)5/h9,11-13H,7-8,10H2,1-6H3
InChIKeyGTPFHYGGIJYWNX-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.67
Rot. Bonds3

About 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene

1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene (PubChem CID 142912558) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene
PubChem CID142912558
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene
SMILESCCC(C)(CC)C1=CC=C(C(C)(C)C)CC=C1
InChIInChI=1S/C17H28/c1-7-17(6,8-2)15-11-9-10-14(12-13-15)16(3,4)5/h9,11-13H,7-8,10H2,1-6H3
InChIKeyGTPFHYGGIJYWNX-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.67
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-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene (CID 142912558) is 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene is CCC(C)(CC)C1=CC=C(C(C)(C)C)CC=C1.
What is the InChIKey of 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene?
The InChIKey is GTPFHYGGIJYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-7-17(6,8-2)15-11-9-10-14(12-13-15)16(3,4)5/h9,11-13H,7-8,10H2,1-6H3.
What are the key properties of 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene?
1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene has a molecular weight of 232.41 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 142912558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).