2-tert-butyl-3-ethylcyclohexa-1,3-diene

C12H20 — CID 144507015

IUPAC2-tert-butyl-3-ethylcyclohexa-1,3-diene
SMILESCCC1=CCCC=C1C(C)(C)C
InChIInChI=1S/C12H20/c1-5-10-8-6-7-9-11(10)12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyKVBJRUGZKHLWDO-UHFFFAOYSA-N
MW164.29 g/mol
LogP4.09
Rot. Bonds1

About 2-tert-butyl-3-ethylcyclohexa-1,3-diene

2-tert-butyl-3-ethylcyclohexa-1,3-diene (PubChem CID 144507015) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2-tert-butyl-3-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-3-ethylcyclohexa-1,3-diene
PubChem CID144507015
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name2-tert-butyl-3-ethylcyclohexa-1,3-diene
SMILESCCC1=CCCC=C1C(C)(C)C
InChIInChI=1S/C12H20/c1-5-10-8-6-7-9-11(10)12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyKVBJRUGZKHLWDO-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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 2-tert-butyl-3-ethylcyclohexa-1,3-diene?
The IUPAC name of 2-tert-butyl-3-ethylcyclohexa-1,3-diene (CID 144507015) is 2-tert-butyl-3-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-tert-butyl-3-ethylcyclohexa-1,3-diene?
The canonical SMILES for 2-tert-butyl-3-ethylcyclohexa-1,3-diene is CCC1=CCCC=C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-ethylcyclohexa-1,3-diene?
The InChIKey is KVBJRUGZKHLWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-5-10-8-6-7-9-11(10)12(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-3-ethylcyclohexa-1,3-diene?
2-tert-butyl-3-ethylcyclohexa-1,3-diene has a molecular weight of 164.29 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 144507015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).