dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate

C14H16O5 — CID 134123388

IUPACdimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate
SMILESCOC(=O)/C(=C(\C)O)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O5/c1-9(15)11(13(16)18-2)12(14(17)19-3)10-7-5-4-6-8-10/h4-8,12,15H,1-3H3/b11-9+
InChIKeyCWNZKTBLZFASMN-PKNBQFBNSA-N
MW264.28 g/mol
LogP1.95
Rot. Bonds4

About dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate

dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate (PubChem CID 134123388) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate
PubChem CID134123388
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namedimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate
SMILESCOC(=O)/C(=C(\C)O)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O5/c1-9(15)11(13(16)18-2)12(14(17)19-3)10-7-5-4-6-8-10/h4-8,12,15H,1-3H3/b11-9+
InChIKeyCWNZKTBLZFASMN-PKNBQFBNSA-N
XLogP1.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
methyl (Z)-3-phenyl-2-propan-2-ylbut-2-enoate
CID 138976651
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate?
The IUPAC name of dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate (CID 134123388) is dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate.
What is the SMILES notation for dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate?
The canonical SMILES for dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate is COC(=O)/C(=C(\C)O)C(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate?
The InChIKey is CWNZKTBLZFASMN-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H16O5/c1-9(15)11(13(16)18-2)12(14(17)19-3)10-7-5-4-6-8-10/h4-8,12,15H,1-3H3/b11-9+.
What are the key properties of dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate?
dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate is sourced from PubChem (CID 134123388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).