1-chloro-5-ethylcyclohexa-1,4-diene

C8H11Cl — CID 57258614

IUPAC1-chloro-5-ethylcyclohexa-1,4-diene
SMILESCCC1=CCC=C(Cl)C1
InChIInChI=1S/C8H11Cl/c1-2-7-4-3-5-8(9)6-7/h4-5H,2-3,6H2,1H3
InChIKeyIYFFJYSJQFYAPY-UHFFFAOYSA-N
MW142.63 g/mol
LogP3.24
Rot. Bonds1

About 1-chloro-5-ethylcyclohexa-1,4-diene

1-chloro-5-ethylcyclohexa-1,4-diene (PubChem CID 57258614) has the molecular formula C8H11Cl and a molecular weight of 142.63 g/mol. Its IUPAC name is 1-chloro-5-ethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-5-ethylcyclohexa-1,4-diene
PubChem CID57258614
Molecular FormulaC8H11Cl
Molecular Weight142.63 g/mol
Exact Mass142.05
IUPAC Name1-chloro-5-ethylcyclohexa-1,4-diene
SMILESCCC1=CCC=C(Cl)C1
InChIInChI=1S/C8H11Cl/c1-2-7-4-3-5-8(9)6-7/h4-5H,2-3,6H2,1H3
InChIKeyIYFFJYSJQFYAPY-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.63
LogP ≤ 53.24
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-chloro-5-ethylcyclohexa-1,4-diene?
The IUPAC name of 1-chloro-5-ethylcyclohexa-1,4-diene (CID 57258614) is 1-chloro-5-ethylcyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-5-ethylcyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-5-ethylcyclohexa-1,4-diene is CCC1=CCC=C(Cl)C1.
What is the InChIKey of 1-chloro-5-ethylcyclohexa-1,4-diene?
The InChIKey is IYFFJYSJQFYAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl/c1-2-7-4-3-5-8(9)6-7/h4-5H,2-3,6H2,1H3.
What are the key properties of 1-chloro-5-ethylcyclohexa-1,4-diene?
1-chloro-5-ethylcyclohexa-1,4-diene has a molecular weight of 142.63 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-ethylcyclohexa-1,4-diene is sourced from PubChem (CID 57258614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).