2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde

C14H16Cl2O3 — CID 54272416

IUPAC2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCC=O
InChIInChI=1S/C14H16Cl2O3/c1-3-11-9-12(18-6-4-13(15)16)8-10(2)14(11)19-7-5-17/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyRLCALWZGFCZTDN-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.83
Rot. Bonds7

About 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde

2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde (PubChem CID 54272416) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.19 g/mol. Its IUPAC name is 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde
PubChem CID54272416
Molecular FormulaC14H16Cl2O3
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Name2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCC=O
InChIInChI=1S/C14H16Cl2O3/c1-3-11-9-12(18-6-4-13(15)16)8-10(2)14(11)19-7-5-17/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyRLCALWZGFCZTDN-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde 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-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde?
The IUPAC name of 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde (CID 54272416) is 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde?
The canonical SMILES for 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCC=O.
What is the InChIKey of 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde?
The InChIKey is RLCALWZGFCZTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-3-11-9-12(18-6-4-13(15)16)8-10(2)14(11)19-7-5-17/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde?
2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde has a molecular weight of 303.19 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde is sourced from PubChem (CID 54272416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).