3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane

C17H23ClO2 — CID 6440035

IUPAC3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane
SMILESCCC1(C)OC1CC/C(C)=C/COc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO2/c1-4-17(3)16(20-17)10-5-13(2)11-12-19-15-8-6-14(18)7-9-15/h6-9,11,16H,4-5,10,12H2,1-3H3/b13-11+
InChIKeyYJZNBQWJKGJZRJ-ACCUITESSA-N
MW294.82 g/mol
LogP5.01
Rot. Bonds7

About 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane

3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane (PubChem CID 6440035) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane.

Molecular Properties

Compound Name3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane
PubChem CID6440035
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane
SMILESCCC1(C)OC1CC/C(C)=C/COc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO2/c1-4-17(3)16(20-17)10-5-13(2)11-12-19-15-8-6-14(18)7-9-15/h6-9,11,16H,4-5,10,12H2,1-3H3/b13-11+
InChIKeyYJZNBQWJKGJZRJ-ACCUITESSA-N
XLogP5.01
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.82
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane 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 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane?
The IUPAC name of 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane (CID 6440035) is 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane.
What is the SMILES notation for 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane?
The canonical SMILES for 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane is CCC1(C)OC1CC/C(C)=C/COc1ccc(Cl)cc1.
What is the InChIKey of 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane?
The InChIKey is YJZNBQWJKGJZRJ-ACCUITESSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-4-17(3)16(20-17)10-5-13(2)11-12-19-15-8-6-14(18)7-9-15/h6-9,11,16H,4-5,10,12H2,1-3H3/b13-11+.
What are the key properties of 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane?
3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane has a molecular weight of 294.82 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-(4-chlorophenoxy)-3-methylpent-3-enyl]-2-ethyl-2-methyloxirane is sourced from PubChem (CID 6440035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).