ethyl (E)-2-acetyl-5-chloropent-4-enoate

C9H13ClO3 — CID 133064187

IUPACethyl (E)-2-acetyl-5-chloropent-4-enoate
SMILESCCOC(=O)C(C/C=C/Cl)C(C)=O
InChIInChI=1S/C9H13ClO3/c1-3-13-9(12)8(7(2)11)5-4-6-10/h4,6,8H,3,5H2,1-2H3/b6-4+
InChIKeyNPVQRSPKFNKXGR-GQCTYLIASA-N
MW204.65 g/mol
LogP1.90
Rot. Bonds5

About ethyl (E)-2-acetyl-5-chloropent-4-enoate

ethyl (E)-2-acetyl-5-chloropent-4-enoate (PubChem CID 133064187) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-5-chloropent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-5-chloropent-4-enoate
PubChem CID133064187
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Nameethyl (E)-2-acetyl-5-chloropent-4-enoate
SMILESCCOC(=O)C(C/C=C/Cl)C(C)=O
InChIInChI=1S/C9H13ClO3/c1-3-13-9(12)8(7(2)11)5-4-6-10/h4,6,8H,3,5H2,1-2H3/b6-4+
InChIKeyNPVQRSPKFNKXGR-GQCTYLIASA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-5-chloropent-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-5-chloropent-4-enoate (CID 133064187) is ethyl (E)-2-acetyl-5-chloropent-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-5-chloropent-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-5-chloropent-4-enoate is CCOC(=O)C(C/C=C/Cl)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-5-chloropent-4-enoate?
The InChIKey is NPVQRSPKFNKXGR-GQCTYLIASA-N. The full InChI is InChI=1S/C9H13ClO3/c1-3-13-9(12)8(7(2)11)5-4-6-10/h4,6,8H,3,5H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-2-acetyl-5-chloropent-4-enoate?
ethyl (E)-2-acetyl-5-chloropent-4-enoate has a molecular weight of 204.65 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-5-chloropent-4-enoate is sourced from PubChem (CID 133064187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).