3-chloro-1,3-diethoxyprop-1-ene

C7H13ClO2 — CID 131851158

IUPAC3-chloro-1,3-diethoxyprop-1-ene
SMILESCCOC=CC(Cl)OCC
InChIInChI=1S/C7H13ClO2/c1-3-9-6-5-7(8)10-4-2/h5-7H,3-4H2,1-2H3
InChIKeyZYIZBWZHOQCZLT-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.14
Rot. Bonds5

About 3-chloro-1,3-diethoxyprop-1-ene

3-chloro-1,3-diethoxyprop-1-ene (PubChem CID 131851158) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 3-chloro-1,3-diethoxyprop-1-ene.

Molecular Properties

Compound Name3-chloro-1,3-diethoxyprop-1-ene
PubChem CID131851158
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name3-chloro-1,3-diethoxyprop-1-ene
SMILESCCOC=CC(Cl)OCC
InChIInChI=1S/C7H13ClO2/c1-3-9-6-5-7(8)10-4-2/h5-7H,3-4H2,1-2H3
InChIKeyZYIZBWZHOQCZLT-UHFFFAOYSA-N
XLogP2.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,3-diethoxyprop-1-ene?
The IUPAC name of 3-chloro-1,3-diethoxyprop-1-ene (CID 131851158) is 3-chloro-1,3-diethoxyprop-1-ene.
What is the SMILES notation for 3-chloro-1,3-diethoxyprop-1-ene?
The canonical SMILES for 3-chloro-1,3-diethoxyprop-1-ene is CCOC=CC(Cl)OCC.
What is the InChIKey of 3-chloro-1,3-diethoxyprop-1-ene?
The InChIKey is ZYIZBWZHOQCZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-3-9-6-5-7(8)10-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-chloro-1,3-diethoxyprop-1-ene?
3-chloro-1,3-diethoxyprop-1-ene has a molecular weight of 164.63 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,3-diethoxyprop-1-ene is sourced from PubChem (CID 131851158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).