ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate

C16H18O5 — CID 11415060

IUPACethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C/C(O)c1ccccc1)OC(C)=O
InChIInChI=1S/C16H18O5/c1-3-20-16(19)15(21-12(2)17)11-7-10-14(18)13-8-5-4-6-9-13/h4-11,14,18H,3H2,1-2H3/b10-7+,15-11-
InChIKeyMMAKAIGXAGSEJM-XGQUATGFSA-N
MW290.32 g/mol
LogP2.29
Rot. Bonds6

About ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate

ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate (PubChem CID 11415060) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate
PubChem CID11415060
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Nameethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C/C(O)c1ccccc1)OC(C)=O
InChIInChI=1S/C16H18O5/c1-3-20-16(19)15(21-12(2)17)11-7-10-14(18)13-8-5-4-6-9-13/h4-11,14,18H,3H2,1-2H3/b10-7+,15-11-
InChIKeyMMAKAIGXAGSEJM-XGQUATGFSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.29
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl [(Z,2S,5R)-5-hydroxy-5-phenylpent-3-en-2-yl] carbonate
CID 15348850
ethyl [(Z,2R,5S)-5-hydroxy-5-phenylpent-3-en-2-yl] carbonate
CID 10999453
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate
CID 102192904
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
(2E,4E)-6-hydroxy-6-phenylhexa-2,4-dienamide
CID 6449395
ethyl acetate;toluene
CID 66707740

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate (CID 11415060) is ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate is CCOC(=O)/C(=C/C=C/C(O)c1ccccc1)OC(C)=O.
What is the InChIKey of ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate?
The InChIKey is MMAKAIGXAGSEJM-XGQUATGFSA-N. The full InChI is InChI=1S/C16H18O5/c1-3-20-16(19)15(21-12(2)17)11-7-10-14(18)13-8-5-4-6-9-13/h4-11,14,18H,3H2,1-2H3/b10-7+,15-11-.
What are the key properties of ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate?
ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate has a molecular weight of 290.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate is sourced from PubChem (CID 11415060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).