4-tert-butylcyclohexene

C10H18 — CID 16688

IUPAC4-tert-butylcyclohexene
SMILESCC(C)(C)C1CC=CCC1
InChIInChI=1S/C10H18/c1-10(2,3)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3
InChIKeyPJTMQLHFQYFBBB-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.39
Rot. Bonds

About 4-tert-butylcyclohexene

4-tert-butylcyclohexene (PubChem CID 16688) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 4-tert-butylcyclohexene.

Molecular Properties

Compound Name4-tert-butylcyclohexene
PubChem CID16688
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name4-tert-butylcyclohexene
SMILESCC(C)(C)C1CC=CCC1
InChIInChI=1S/C10H18/c1-10(2,3)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3
InChIKeyPJTMQLHFQYFBBB-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclohexene?
The IUPAC name of 4-tert-butylcyclohexene (CID 16688) is 4-tert-butylcyclohexene.
What is the SMILES notation for 4-tert-butylcyclohexene?
The canonical SMILES for 4-tert-butylcyclohexene is CC(C)(C)C1CC=CCC1.
What is the InChIKey of 4-tert-butylcyclohexene?
The InChIKey is PJTMQLHFQYFBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-10(2,3)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 4-tert-butylcyclohexene?
4-tert-butylcyclohexene has a molecular weight of 138.25 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclohexene is sourced from PubChem (CID 16688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).