1,5-dichloro-4-ethoxypent-2-ene;hydrochloride

C7H13Cl3O — CID 140972875

IUPAC1,5-dichloro-4-ethoxypent-2-ene;hydrochloride
SMILESCCOC(C=CCCl)CCl.Cl
InChIInChI=1S/C7H12Cl2O.ClH/c1-2-10-7(6-9)4-3-5-8;/h3-4,7H,2,5-6H2,1H3;1H
InChIKeyOTVUKSGDBLBRSY-UHFFFAOYSA-N
MW219.54 g/mol
LogP2.85
Rot. Bonds5

About 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride

1,5-dichloro-4-ethoxypent-2-ene;hydrochloride (PubChem CID 140972875) has the molecular formula C7H13Cl3O and a molecular weight of 219.54 g/mol. Its IUPAC name is 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride.

Molecular Properties

Compound Name1,5-dichloro-4-ethoxypent-2-ene;hydrochloride
PubChem CID140972875
Molecular FormulaC7H13Cl3O
Molecular Weight219.54 g/mol
Exact Mass218.00
IUPAC Name1,5-dichloro-4-ethoxypent-2-ene;hydrochloride
SMILESCCOC(C=CCCl)CCl.Cl
InChIInChI=1S/C7H12Cl2O.ClH/c1-2-10-7(6-9)4-3-5-8;/h3-4,7H,2,5-6H2,1H3;1H
InChIKeyOTVUKSGDBLBRSY-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.54
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride 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 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride?
The IUPAC name of 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride (CID 140972875) is 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride.
What is the SMILES notation for 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride?
The canonical SMILES for 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride is CCOC(C=CCCl)CCl.Cl.
What is the InChIKey of 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride?
The InChIKey is OTVUKSGDBLBRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O.ClH/c1-2-10-7(6-9)4-3-5-8;/h3-4,7H,2,5-6H2,1H3;1H.
What are the key properties of 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride?
1,5-dichloro-4-ethoxypent-2-ene;hydrochloride has a molecular weight of 219.54 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-4-ethoxypent-2-ene;hydrochloride is sourced from PubChem (CID 140972875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).