methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate

C16H18O3 — CID 12815445

IUPACmethyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate
SMILESC=CC(c1ccccc1)C1(C(=O)OC)CCCC1=O
InChIInChI=1S/C16H18O3/c1-3-13(12-8-5-4-6-9-12)16(15(18)19-2)11-7-10-14(16)17/h3-6,8-9,13H,1,7,10-11H2,2H3
InChIKeyUPYULBGDVHELOX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate

methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate (PubChem CID 12815445) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate
PubChem CID12815445
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate
SMILESC=CC(c1ccccc1)C1(C(=O)OC)CCCC1=O
InChIInChI=1S/C16H18O3/c1-3-13(12-8-5-4-6-9-12)16(15(18)19-2)11-7-10-14(16)17/h3-6,8-9,13H,1,7,10-11H2,2H3
InChIKeyUPYULBGDVHELOX-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Loxoprofen Sodium
CID 23663407
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl acetylphenylacetate
CID 95389
Ethyl 2-benzoylbutanoate
CID 319779
Benzeneacetic acid, alpha-formyl-, methyl ester
CID 110729
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate (CID 12815445) is methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate is C=CC(c1ccccc1)C1(C(=O)OC)CCCC1=O.
What is the InChIKey of methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate?
The InChIKey is UPYULBGDVHELOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-13(12-8-5-4-6-9-12)16(15(18)19-2)11-7-10-14(16)17/h3-6,8-9,13H,1,7,10-11H2,2H3.
What are the key properties of methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate?
methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-(1-phenylprop-2-enyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 12815445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).