2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione

C17H20O3 — CID 24975359

IUPAC2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione
SMILESCCO/C=C/C(c1ccccc1)C1(C)C(=O)CCC1=O
InChIInChI=1S/C17H20O3/c1-3-20-12-11-14(13-7-5-4-6-8-13)17(2)15(18)9-10-16(17)19/h4-8,11-12,14H,3,9-10H2,1-2H3/b12-11+
InChIKeyVOWJZTCWQRVUQA-VAWYXSNFSA-N
MW272.34 g/mol
LogP3.26
Rot. Bonds5

About 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione

2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione (PubChem CID 24975359) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione
PubChem CID24975359
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione
SMILESCCO/C=C/C(c1ccccc1)C1(C)C(=O)CCC1=O
InChIInChI=1S/C17H20O3/c1-3-20-12-11-14(13-7-5-4-6-8-13)17(2)15(18)9-10-16(17)19/h4-8,11-12,14H,3,9-10H2,1-2H3/b12-11+
InChIKeyVOWJZTCWQRVUQA-VAWYXSNFSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.26
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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Related Compounds

1-[(E)-4-ethoxybut-3-en-2-yl]-3-propan-2-ylbenzene
CID 18696647
(Z)-4-ethoxy-1-phenylbut-3-en-1-ol
CID 44889759
4-ethoxy-1-phenylbut-3-en-1-ol
CID 4552736
(4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one
CID 5355274
[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate
CID 101250682
ethyl (1E)-N-(1-phenylethyl)methanehydrazonate
CID 11127111
(E)-3-ethoxy-N-methyl-N-phenylprop-2-enamide
CID 155272474
1-methyl-1-propan-2-yl-3,4-dihydronaphthalen-2-one
CID 170601933
[(E)-2-ethoxyethenyl]sulfonylbenzene
CID 13177777
2-ethoxyethenyl(diphenyl)silane
CID 154125643
ethyl (2R)-2-(2-methyl-1,3-dioxolan-2-yl)-2-phenylacetate
CID 86338343
N-[ethoxy(phenyl)methyl]formamide
CID 24975232

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione?
The IUPAC name of 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione (CID 24975359) is 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione?
The canonical SMILES for 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione is CCO/C=C/C(c1ccccc1)C1(C)C(=O)CCC1=O.
What is the InChIKey of 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione?
The InChIKey is VOWJZTCWQRVUQA-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-20-12-11-14(13-7-5-4-6-8-13)17(2)15(18)9-10-16(17)19/h4-8,11-12,14H,3,9-10H2,1-2H3/b12-11+.
What are the key properties of 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione?
2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione has a molecular weight of 272.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione is sourced from PubChem (CID 24975359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).