5-(2-chloroethoxy)cyclohexa-1,3-diene

C8H11ClO — CID 71773351

IUPAC5-(2-chloroethoxy)cyclohexa-1,3-diene
SMILESClCCOC1C=CC=CC1
InChIInChI=1S/C8H11ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-4,8H,5-7H2
InChIKeyVINFXVLFOJZBQA-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.13
Rot. Bonds3

About 5-(2-chloroethoxy)cyclohexa-1,3-diene

5-(2-chloroethoxy)cyclohexa-1,3-diene (PubChem CID 71773351) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 5-(2-chloroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-chloroethoxy)cyclohexa-1,3-diene
PubChem CID71773351
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name5-(2-chloroethoxy)cyclohexa-1,3-diene
SMILESClCCOC1C=CC=CC1
InChIInChI=1S/C8H11ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-4,8H,5-7H2
InChIKeyVINFXVLFOJZBQA-UHFFFAOYSA-N
XLogP2.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(2-chloroethoxy)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-(2-chloroethoxy)cyclohexa-1,3-diene (CID 71773351) is 5-(2-chloroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-chloroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-(2-chloroethoxy)cyclohexa-1,3-diene is ClCCOC1C=CC=CC1.
What is the InChIKey of 5-(2-chloroethoxy)cyclohexa-1,3-diene?
The InChIKey is VINFXVLFOJZBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-4,8H,5-7H2.
What are the key properties of 5-(2-chloroethoxy)cyclohexa-1,3-diene?
5-(2-chloroethoxy)cyclohexa-1,3-diene has a molecular weight of 158.63 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 71773351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).