2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one

C13H20O3 — CID 13218035

IUPAC2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one
SMILESCCO/C=C/CC1(CCCCC1=O)C(=O)C
InChIInChI=1S/C13H20O3/c1-3-16-10-6-9-13(11(2)14)8-5-4-7-12(13)15/h6,10H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyCVPIHFKRNCWKJI-UXBLZVDNSA-N
MW224.30 g/mol
LogP1.80
Rot. Bonds5

About 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one

2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one (PubChem CID 13218035) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one
PubChem CID13218035
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one
SMILESCCO/C=C/CC1(CCCCC1=O)C(=O)C
InChIInChI=1S/C13H20O3/c1-3-16-10-6-9-13(11(2)14)8-5-4-7-12(13)15/h6,10H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyCVPIHFKRNCWKJI-UXBLZVDNSA-N
XLogP1.80
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity294

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one?
The IUPAC name of 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one (CID 13218035) is 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one.
What is the SMILES notation for 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one?
The canonical SMILES for 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one is CCO/C=C/CC1(CCCCC1=O)C(=O)C.
What is the InChIKey of 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one?
The InChIKey is CVPIHFKRNCWKJI-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-16-10-6-9-13(11(2)14)8-5-4-7-12(13)15/h6,10H,3-5,7-9H2,1-2H3/b10-6+.
What are the key properties of 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one?
2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one has a molecular weight of 224.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 13218035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).