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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Related Compounds

1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene
CID 123747490
1-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)ethenamine;ethene
CID 145194780
1-tert-butylcyclopenta-1,3-diene;dichlorozirconium
CID 175242307
3-tert-butylcyclohexa-2,5-dien-1-one;ethane
CID 91497487
1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole
CID 159900918
3-methyl-1-(3-methylpentan-3-yl)cyclopenta-1,3-diene
CID 20827784
4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol
CID 143092518
1-N-[4-(4-tert-butyl-N-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)anilino)phenoxy]sulfanyl-4-N-(4-tert-butylphenyl)-4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine
CID 138469346
6-tert-butyl-2-methyl-3H-azepine
CID 123220382
ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol
CID 143092517
3-tert-butyl-4H-pyran
CID 167154737
1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene
CID 88879117

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).