ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate

C17H20O6 — CID 54708161

IUPACethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate
SMILESCCOC(=O)/C(C(C)=O)=C(O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20O6/c1-5-23-17(20)16(11(2)18)13(19)8-6-12-7-9-14(21-3)15(10-12)22-4/h6-10,19H,5H2,1-4H3/b8-6+,16-13-
InChIKeyHJEJNJGCNOEYML-GQLCKPNMSA-N
MW320.34 g/mol
LogP2.68
Rot. Bonds7

About ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate

ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate (PubChem CID 54708161) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate
PubChem CID54708161
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Nameethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate
SMILESCCOC(=O)/C(C(C)=O)=C(O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20O6/c1-5-23-17(20)16(11(2)18)13(19)8-6-12-7-9-14(21-3)15(10-12)22-4/h6-10,19H,5H2,1-4H3/b8-6+,16-13-
InChIKeyHJEJNJGCNOEYML-GQLCKPNMSA-N
XLogP2.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
CID 175894830
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 19888946
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
CID 173491545
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate (CID 54708161) is ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate is CCOC(=O)/C(C(C)=O)=C(O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate?
The InChIKey is HJEJNJGCNOEYML-GQLCKPNMSA-N. The full InChI is InChI=1S/C17H20O6/c1-5-23-17(20)16(11(2)18)13(19)8-6-12-7-9-14(21-3)15(10-12)22-4/h6-10,19H,5H2,1-4H3/b8-6+,16-13-.
What are the key properties of ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate?
ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate has a molecular weight of 320.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate is sourced from PubChem (CID 54708161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).