dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate

C15H18O4 — CID 13217835

IUPACdimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
SMILESC/C=C/[C@@H](c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H18O4/c1-4-8-12(11-9-6-5-7-10-11)13(14(16)18-2)15(17)19-3/h4-10,12-13H,1-3H3/b8-4+/t12-/m0/s1
InChIKeyFIAVOPWJQACTCB-GXWOQWCDSA-N
MW262.31 g/mol
LogP2.31
Rot. Bonds5

About dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate

dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate (PubChem CID 13217835) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
PubChem CID13217835
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namedimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
SMILESC/C=C/[C@@H](c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H18O4/c1-4-8-12(11-9-6-5-7-10-11)13(14(16)18-2)15(17)19-3/h4-10,12-13H,1-3H3/b8-4+/t12-/m0/s1
InChIKeyFIAVOPWJQACTCB-GXWOQWCDSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
CID 12030871
dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
CID 102138325
dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate
CID 89319024
dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
CID 102041385
(E,2S,3R)-2,3-diphenylhex-4-enal
CID 101207780
dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
methyl 2-phenylhex-4-enoate
CID 141185877

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate (CID 13217835) is dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate is C/C=C/[C@@H](c1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate?
The InChIKey is FIAVOPWJQACTCB-GXWOQWCDSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-8-12(11-9-6-5-7-10-11)13(14(16)18-2)15(17)19-3/h4-10,12-13H,1-3H3/b8-4+/t12-/m0/s1.
What are the key properties of dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate?
dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate has a molecular weight of 262.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 13217835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).