diethyl 2-[(2S)-2-phenylpropylidene]propanedioate

C16H20O4 — CID 101044093

IUPACdiethyl 2-[(2S)-2-phenylpropylidene]propanedioate
SMILESCCOC(=O)C(=C[C@H](C)c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H20O4/c1-4-19-15(17)14(16(18)20-5-2)11-12(3)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyRYFCRBNHPHGSNE-LBPRGKRZSA-N
MW276.33 g/mol
LogP2.84
Rot. Bonds6

About diethyl 2-[(2S)-2-phenylpropylidene]propanedioate

diethyl 2-[(2S)-2-phenylpropylidene]propanedioate (PubChem CID 101044093) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is diethyl 2-[(2S)-2-phenylpropylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S)-2-phenylpropylidene]propanedioate
PubChem CID101044093
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namediethyl 2-[(2S)-2-phenylpropylidene]propanedioate
SMILESCCOC(=O)C(=C[C@H](C)c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H20O4/c1-4-19-15(17)14(16(18)20-5-2)11-12(3)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyRYFCRBNHPHGSNE-LBPRGKRZSA-N
XLogP2.84
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 ≤ 52.84
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

dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
CID 102597585
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
dipropan-2-yl 2-(2-phenylpropylidene)propanedioate
CID 141417794
ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol
CID 158052477
[(E,2R)-4-ethoxypent-3-en-2-yl]benzene
CID 59915630
diethyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311904
ethyl (E)-2-benzoyl-4-bromopent-2-enoate
CID 134890203
ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride
CID 175493317
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 5-phenylhex-3-enoate
CID 71407022
ethyl N-[(Z)-[(2S)-2-phenylpropylidene]amino]carbamate
CID 7858390
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-2-phenylpropylidene]propanedioate?
The IUPAC name of diethyl 2-[(2S)-2-phenylpropylidene]propanedioate (CID 101044093) is diethyl 2-[(2S)-2-phenylpropylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2S)-2-phenylpropylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2S)-2-phenylpropylidene]propanedioate is CCOC(=O)C(=C[C@H](C)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2S)-2-phenylpropylidene]propanedioate?
The InChIKey is RYFCRBNHPHGSNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-19-15(17)14(16(18)20-5-2)11-12(3)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3/t12-/m0/s1.
What are the key properties of diethyl 2-[(2S)-2-phenylpropylidene]propanedioate?
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate has a molecular weight of 276.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S)-2-phenylpropylidene]propanedioate is sourced from PubChem (CID 101044093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).