(2E)-4-chloro-2-(ethoxymethylidene)butanal

C7H11ClO2 — CID 11499270

IUPAC(2E)-4-chloro-2-(ethoxymethylidene)butanal
SMILESCCO/C=C(/C=O)CCCl
InChIInChI=1S/C7H11ClO2/c1-2-10-6-7(5-9)3-4-8/h5-6H,2-4H2,1H3/b7-6+
InChIKeyAKNIDAPVUKYNSZ-VOTSOKGWSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds5

About (2E)-4-chloro-2-(ethoxymethylidene)butanal

(2E)-4-chloro-2-(ethoxymethylidene)butanal (PubChem CID 11499270) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is (2E)-4-chloro-2-(ethoxymethylidene)butanal.

Molecular Properties

Compound Name(2E)-4-chloro-2-(ethoxymethylidene)butanal
PubChem CID11499270
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name(2E)-4-chloro-2-(ethoxymethylidene)butanal
SMILESCCO/C=C(/C=O)CCCl
InChIInChI=1S/C7H11ClO2/c1-2-10-6-7(5-9)3-4-8/h5-6H,2-4H2,1H3/b7-6+
InChIKeyAKNIDAPVUKYNSZ-VOTSOKGWSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-chloro-2-(ethoxymethylidene)butanal?
The IUPAC name of (2E)-4-chloro-2-(ethoxymethylidene)butanal (CID 11499270) is (2E)-4-chloro-2-(ethoxymethylidene)butanal.
What is the SMILES notation for (2E)-4-chloro-2-(ethoxymethylidene)butanal?
The canonical SMILES for (2E)-4-chloro-2-(ethoxymethylidene)butanal is CCO/C=C(/C=O)CCCl.
What is the InChIKey of (2E)-4-chloro-2-(ethoxymethylidene)butanal?
The InChIKey is AKNIDAPVUKYNSZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-2-10-6-7(5-9)3-4-8/h5-6H,2-4H2,1H3/b7-6+.
What are the key properties of (2E)-4-chloro-2-(ethoxymethylidene)butanal?
(2E)-4-chloro-2-(ethoxymethylidene)butanal has a molecular weight of 162.62 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-2-(ethoxymethylidene)butanal is sourced from PubChem (CID 11499270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).