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

C11H18O4 — CID 13218039

IUPACethyl (E)-2-acetyl-5-ethoxypent-4-enoate
SMILESCCO/C=C/CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-14-8-6-7-10(9(3)12)11(13)15-5-2/h6,8,10H,4-5,7H2,1-3H3/b8-6+
InChIKeySNEQQRHGNFBCMR-SOFGYWHQSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds7

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

ethyl (E)-2-acetyl-5-ethoxypent-4-enoate (PubChem CID 13218039) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-5-ethoxypent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-5-ethoxypent-4-enoate
PubChem CID13218039
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (E)-2-acetyl-5-ethoxypent-4-enoate
SMILESCCO/C=C/CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-14-8-6-7-10(9(3)12)11(13)15-5-2/h6,8,10H,4-5,7H2,1-3H3/b8-6+
InChIKeySNEQQRHGNFBCMR-SOFGYWHQSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-ethoxypent-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-5-ethoxypent-4-enoate (CID 13218039) is ethyl (E)-2-acetyl-5-ethoxypent-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-5-ethoxypent-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-5-ethoxypent-4-enoate is CCO/C=C/CC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetyl-5-ethoxypent-4-enoate?
The InChIKey is SNEQQRHGNFBCMR-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-14-8-6-7-10(9(3)12)11(13)15-5-2/h6,8,10H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of ethyl (E)-2-acetyl-5-ethoxypent-4-enoate?
ethyl (E)-2-acetyl-5-ethoxypent-4-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-5-ethoxypent-4-enoate is sourced from PubChem (CID 13218039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).