diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate

C19H22O6 — CID 168973637

IUPACdiethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
SMILESCCOC(=O)C[C@H](OC(=O)/C=C/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H22O6/c1-3-23-18(21)14-16(19(22)24-4-2)25-17(20)13-9-8-12-15-10-6-5-7-11-15/h5-13,16H,3-4,14H2,1-2H3/b12-8+,13-9+/t16-/m0/s1
InChIKeyRILNAVQTQRBUOY-LVPLIOQOSA-N
MW346.38 g/mol
LogP2.68
Rot. Bonds9

About diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate

diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate (PubChem CID 168973637) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
PubChem CID168973637
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namediethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
SMILESCCOC(=O)C[C@H](OC(=O)/C=C/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H22O6/c1-3-23-18(21)14-16(19(22)24-4-2)25-17(20)13-9-8-12-15-10-6-5-7-11-15/h5-13,16H,3-4,14H2,1-2H3/b12-8+,13-9+/t16-/m0/s1
InChIKeyRILNAVQTQRBUOY-LVPLIOQOSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 170020960
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
CID 54494478
ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
CID 140968194
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
diethyl 2-phenoxybutanedioate
CID 72766015
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate
CID 22731468
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate?
The IUPAC name of diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate (CID 168973637) is diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate.
What is the SMILES notation for diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate?
The canonical SMILES for diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate is CCOC(=O)C[C@H](OC(=O)/C=C/C=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate?
The InChIKey is RILNAVQTQRBUOY-LVPLIOQOSA-N. The full InChI is InChI=1S/C19H22O6/c1-3-23-18(21)14-16(19(22)24-4-2)25-17(20)13-9-8-12-15-10-6-5-7-11-15/h5-13,16H,3-4,14H2,1-2H3/b12-8+,13-9+/t16-/m0/s1.
What are the key properties of diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate?
diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate has a molecular weight of 346.38 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate is sourced from PubChem (CID 168973637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).