(2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal

C7H9ClO2 — CID 102371567

IUPAC(2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal
SMILESCCO/C(Cl)=C\C=C\C=O
InChIInChI=1S/C7H9ClO2/c1-2-10-7(8)5-3-4-6-9/h3-6H,2H2,1H3/b4-3+,7-5-
InChIKeyXDZPCMVRVFBJKP-BZDQXIRASA-N
MW160.60 g/mol
LogP1.86
Rot. Bonds4

About (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal

(2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal (PubChem CID 102371567) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal
PubChem CID102371567
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name(2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal
SMILESCCO/C(Cl)=C\C=C\C=O
InChIInChI=1S/C7H9ClO2/c1-2-10-7(8)5-3-4-6-9/h3-6H,2H2,1H3/b4-3+,7-5-
InChIKeyXDZPCMVRVFBJKP-BZDQXIRASA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.86
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal?
The IUPAC name of (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal (CID 102371567) is (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal is CCO/C(Cl)=C\C=C\C=O.
What is the InChIKey of (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal?
The InChIKey is XDZPCMVRVFBJKP-BZDQXIRASA-N. The full InChI is InChI=1S/C7H9ClO2/c1-2-10-7(8)5-3-4-6-9/h3-6H,2H2,1H3/b4-3+,7-5-.
What are the key properties of (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal?
(2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal has a molecular weight of 160.60 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal is sourced from PubChem (CID 102371567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).