2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

C17H20O5 — CID 163255414

IUPAC2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESC/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCOc1ccccc1
InChIInChI=1S/C17H20O5/c1-2-14(13-19)15(8-9-18)12-17(20)22-11-10-21-16-6-4-3-5-7-16/h2-7,9,13,15H,8,10-12H2,1H3/b14-2-/t15-/m0/s1
InChIKeyDOYWTURUEKVSDB-VAKDEWRISA-N
MW304.34 g/mol
LogP2.35
Rot. Bonds10

About 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (PubChem CID 163255414) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.

Molecular Properties

Compound Name2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
PubChem CID163255414
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESC/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCOc1ccccc1
InChIInChI=1S/C17H20O5/c1-2-14(13-19)15(8-9-18)12-17(20)22-11-10-21-16-6-4-3-5-7-16/h2-7,9,13,15H,8,10-12H2,1H3/b14-2-/t15-/m0/s1
InChIKeyDOYWTURUEKVSDB-VAKDEWRISA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-aminoacetate
CID 61302270
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CID 62671141
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CID 61301873
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-phenoxyethyl 3,7-dimethyloctanoate
CID 59236958
butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
CID 70425950
2-phenoxyethyl (E)-2-methyl-5-phenoxypent-2-enoate
CID 176610982
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate
CID 171349750
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524
2-phenoxyethyl 3,3-diphenylprop-2-enoate
CID 71400914
2-phenoxyethyl 2-(methylamino)propanoate
CID 62638181
2-phenoxyethyl 2-oxobutanoate
CID 71400908

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The IUPAC name of 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (CID 163255414) is 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.
What is the SMILES notation for 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The canonical SMILES for 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The InChIKey is DOYWTURUEKVSDB-VAKDEWRISA-N. The full InChI is InChI=1S/C17H20O5/c1-2-14(13-19)15(8-9-18)12-17(20)22-11-10-21-16-6-4-3-5-7-16/h2-7,9,13,15H,8,10-12H2,1H3/b14-2-/t15-/m0/s1.
What are the key properties of 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate has a molecular weight of 304.34 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is sourced from PubChem (CID 163255414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).