dimethyl 2-benzylidenebutanedioate

C13H14O4 — CID 4688794

IUPACdimethyl 2-benzylidenebutanedioate
SMILESCOC(=O)CC(=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O4/c1-16-12(14)9-11(13(15)17-2)8-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyJEMWEPHOGQWJBS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.81
Rot. Bonds4

About dimethyl 2-benzylidenebutanedioate

dimethyl 2-benzylidenebutanedioate (PubChem CID 4688794) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl 2-benzylidenebutanedioate.

Molecular Properties

Compound Namedimethyl 2-benzylidenebutanedioate
PubChem CID4688794
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl 2-benzylidenebutanedioate
SMILESCOC(=O)CC(=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O4/c1-16-12(14)9-11(13(15)17-2)8-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyJEMWEPHOGQWJBS-UHFFFAOYSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate
CID 11107460
methyl (Z)-2-[(N-acetylanilino)methyl]-3-phenylprop-2-enoate
CID 102456395
4-O-diphenylphosphoryl 1-O-methyl (2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]butanedioate
CID 134874104

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzylidenebutanedioate?
The IUPAC name of dimethyl 2-benzylidenebutanedioate (CID 4688794) is dimethyl 2-benzylidenebutanedioate.
What is the SMILES notation for dimethyl 2-benzylidenebutanedioate?
The canonical SMILES for dimethyl 2-benzylidenebutanedioate is COC(=O)CC(=Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-benzylidenebutanedioate?
The InChIKey is JEMWEPHOGQWJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-12(14)9-11(13(15)17-2)8-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3.
What are the key properties of dimethyl 2-benzylidenebutanedioate?
dimethyl 2-benzylidenebutanedioate has a molecular weight of 234.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzylidenebutanedioate is sourced from PubChem (CID 4688794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).