methyl 2-benzylidene-3-oxopentanoate

C13H14O3 — CID 71420847

IUPACmethyl 2-benzylidene-3-oxopentanoate
SMILESCCC(=O)C(=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O3/c1-3-12(14)11(13(15)16-2)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNJUYLHPEDBAUHE-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-benzylidene-3-oxopentanoate

methyl 2-benzylidene-3-oxopentanoate (PubChem CID 71420847) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 2-benzylidene-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-benzylidene-3-oxopentanoate
PubChem CID71420847
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 2-benzylidene-3-oxopentanoate
SMILESCCC(=O)C(=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O3/c1-3-12(14)11(13(15)16-2)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNJUYLHPEDBAUHE-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate
CID 177418145
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylidene-3-oxopentanoate?
The IUPAC name of methyl 2-benzylidene-3-oxopentanoate (CID 71420847) is methyl 2-benzylidene-3-oxopentanoate.
What is the SMILES notation for methyl 2-benzylidene-3-oxopentanoate?
The canonical SMILES for methyl 2-benzylidene-3-oxopentanoate is CCC(=O)C(=Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzylidene-3-oxopentanoate?
The InChIKey is NJUYLHPEDBAUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-12(14)11(13(15)16-2)9-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of methyl 2-benzylidene-3-oxopentanoate?
methyl 2-benzylidene-3-oxopentanoate has a molecular weight of 218.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylidene-3-oxopentanoate is sourced from PubChem (CID 71420847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).