ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate

C17H22O4 — CID 15325386

IUPACethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate
SMILESCCOC(=O)/C=C(/C=C/C(O)c1ccc(C)cc1)OCC
InChIInChI=1S/C17H22O4/c1-4-20-15(12-17(19)21-5-2)10-11-16(18)14-8-6-13(3)7-9-14/h6-12,16,18H,4-5H2,1-3H3/b11-10+,15-12-
InChIKeyBOOVEGISIPTUHA-JWIYKGGMSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds7

About ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate

ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate (PubChem CID 15325386) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate
PubChem CID15325386
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate
SMILESCCOC(=O)/C=C(/C=C/C(O)c1ccc(C)cc1)OCC
InChIInChI=1S/C17H22O4/c1-4-20-15(12-17(19)21-5-2)10-11-16(18)14-8-6-13(3)7-9-14/h6-12,16,18H,4-5H2,1-3H3/b11-10+,15-12-
InChIKeyBOOVEGISIPTUHA-JWIYKGGMSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
CID 11074755
ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate
CID 101021108
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
[(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate
CID 45142114
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
(E,1S)-4,4-dimethyl-1-(4-methylphenyl)pent-2-en-1-ol;ethane;zinc
CID 11289501
ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate
CID 10958589
(E)-1-(4-methylphenyl)but-2-en-1-ol
CID 10866652

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate (CID 15325386) is ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate is CCOC(=O)/C=C(/C=C/C(O)c1ccc(C)cc1)OCC.
What is the InChIKey of ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate?
The InChIKey is BOOVEGISIPTUHA-JWIYKGGMSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-20-15(12-17(19)21-5-2)10-11-16(18)14-8-6-13(3)7-9-14/h6-12,16,18H,4-5H2,1-3H3/b11-10+,15-12-.
What are the key properties of ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate?
ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate has a molecular weight of 290.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate is sourced from PubChem (CID 15325386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).