3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene

C11H18 — CID 173366830

IUPAC3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene
SMILESCCC1(C)C=C(C)CC(C)=C1
InChIInChI=1S/C11H18/c1-5-11(4)7-9(2)6-10(3)8-11/h7-8H,5-6H2,1-4H3
InChIKeyBTQTWKVIZPYOHT-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.70
Rot. Bonds1

About 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene

3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene (PubChem CID 173366830) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene
PubChem CID173366830
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene
SMILESCCC1(C)C=C(C)CC(C)=C1
InChIInChI=1S/C11H18/c1-5-11(4)7-9(2)6-10(3)8-11/h7-8H,5-6H2,1-4H3
InChIKeyBTQTWKVIZPYOHT-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.70
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 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene?
The IUPAC name of 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene (CID 173366830) is 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene.
What is the SMILES notation for 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene?
The canonical SMILES for 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene is CCC1(C)C=C(C)CC(C)=C1.
What is the InChIKey of 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene?
The InChIKey is BTQTWKVIZPYOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-5-11(4)7-9(2)6-10(3)8-11/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene?
3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene has a molecular weight of 150.26 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,3,5-trimethylcyclohexa-1,4-diene is sourced from PubChem (CID 173366830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).