2-(chloromethyl)-3,3-diethoxyprop-1-ene

C8H15ClO2 — CID 14594993

IUPAC2-(chloromethyl)-3,3-diethoxyprop-1-ene
SMILESC=C(CCl)C(OCC)OCC
InChIInChI=1S/C8H15ClO2/c1-4-10-8(11-5-2)7(3)6-9/h8H,3-6H2,1-2H3
InChIKeyJVQDWBSOLNZCGP-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.18
Rot. Bonds6

About 2-(chloromethyl)-3,3-diethoxyprop-1-ene

2-(chloromethyl)-3,3-diethoxyprop-1-ene (PubChem CID 14594993) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 2-(chloromethyl)-3,3-diethoxyprop-1-ene.

Molecular Properties

Compound Name2-(chloromethyl)-3,3-diethoxyprop-1-ene
PubChem CID14594993
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name2-(chloromethyl)-3,3-diethoxyprop-1-ene
SMILESC=C(CCl)C(OCC)OCC
InChIInChI=1S/C8H15ClO2/c1-4-10-8(11-5-2)7(3)6-9/h8H,3-6H2,1-2H3
InChIKeyJVQDWBSOLNZCGP-UHFFFAOYSA-N
XLogP2.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-3,3-diethoxyprop-1-ene 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 2-(chloromethyl)-3,3-diethoxyprop-1-ene?
The IUPAC name of 2-(chloromethyl)-3,3-diethoxyprop-1-ene (CID 14594993) is 2-(chloromethyl)-3,3-diethoxyprop-1-ene.
What is the SMILES notation for 2-(chloromethyl)-3,3-diethoxyprop-1-ene?
The canonical SMILES for 2-(chloromethyl)-3,3-diethoxyprop-1-ene is C=C(CCl)C(OCC)OCC.
What is the InChIKey of 2-(chloromethyl)-3,3-diethoxyprop-1-ene?
The InChIKey is JVQDWBSOLNZCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-4-10-8(11-5-2)7(3)6-9/h8H,3-6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3,3-diethoxyprop-1-ene?
2-(chloromethyl)-3,3-diethoxyprop-1-ene has a molecular weight of 178.66 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,3-diethoxyprop-1-ene is sourced from PubChem (CID 14594993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).