ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate

C16H20O4 — CID 70607821

IUPACethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccccc1OC(C)C)C(C)=O
InChIInChI=1S/C16H20O4/c1-5-19-16(18)14(12(4)17)10-13-8-6-7-9-15(13)20-11(2)3/h6-11H,5H2,1-4H3
InChIKeyWUPXHLWFZDRIFR-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.01
Rot. Bonds6

About ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate

ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate (PubChem CID 70607821) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
PubChem CID70607821
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccccc1OC(C)C)C(C)=O
InChIInChI=1S/C16H20O4/c1-5-19-16(18)14(12(4)17)10-13-8-6-7-9-15(13)20-11(2)3/h6-11H,5H2,1-4H3
InChIKeyWUPXHLWFZDRIFR-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[2,5-di(propan-2-yloxy)phenyl]methylidene]propanedioate
CID 70577906
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene
CID 79324011
ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 154127771
ethyl 2-[[2-(2-methoxypentadecyl)phenyl]methylidene]-3-oxobutanoate
CID 66701907
prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
CID 70607922
(Z)-2-acetamido-3-(2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54846652
prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908
ethyl 2-(2-acetylphenoxy)-3-methylbutanoate
CID 15741885
ethane;ethyl (Z)-2-amino-3-(2-methoxyphenyl)prop-2-enoate
CID 142093206

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate?
The IUPAC name of ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate (CID 70607821) is ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate.
What is the SMILES notation for ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate?
The canonical SMILES for ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate is CCOC(=O)C(=Cc1ccccc1OC(C)C)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate?
The InChIKey is WUPXHLWFZDRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-19-16(18)14(12(4)17)10-13-8-6-7-9-15(13)20-11(2)3/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate?
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate has a molecular weight of 276.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate is sourced from PubChem (CID 70607821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).