1-tert-butylcyclohexa-1,4-diene

C10H16 — CID 11094680

IUPAC1-tert-butylcyclohexa-1,4-diene
SMILESCC(C)(C)C1=CCC=CC1
InChIInChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyDBIGUTNZWJEATL-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.31
Rot. Bonds

About 1-tert-butylcyclohexa-1,4-diene

1-tert-butylcyclohexa-1,4-diene (PubChem CID 11094680) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 1-tert-butylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-tert-butylcyclohexa-1,4-diene
PubChem CID11094680
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name1-tert-butylcyclohexa-1,4-diene
SMILESCC(C)(C)C1=CCC=CC1
InChIInChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyDBIGUTNZWJEATL-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.31
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 1-tert-butylcyclohexa-1,4-diene?
The IUPAC name of 1-tert-butylcyclohexa-1,4-diene (CID 11094680) is 1-tert-butylcyclohexa-1,4-diene.
What is the SMILES notation for 1-tert-butylcyclohexa-1,4-diene?
The canonical SMILES for 1-tert-butylcyclohexa-1,4-diene is CC(C)(C)C1=CCC=CC1.
What is the InChIKey of 1-tert-butylcyclohexa-1,4-diene?
The InChIKey is DBIGUTNZWJEATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-tert-butylcyclohexa-1,4-diene?
1-tert-butylcyclohexa-1,4-diene has a molecular weight of 136.24 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclohexa-1,4-diene is sourced from PubChem (CID 11094680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).