ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate

C18H22O6 — CID 90830026

IUPACethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate
SMILESCCOC(=O)CCC(C(C)=O)C(=O)C=Cc1ccc(O)c(CO)c1
InChIInChI=1S/C18H22O6/c1-3-24-18(23)9-6-15(12(2)20)17(22)8-5-13-4-7-16(21)14(10-13)11-19/h4-5,7-8,10,15,19,21H,3,6,9,11H2,1-2H3
InChIKeyZISKVWHOERARHS-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.02
Rot. Bonds9

About ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate

ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate (PubChem CID 90830026) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate
PubChem CID90830026
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nameethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate
SMILESCCOC(=O)CCC(C(C)=O)C(=O)C=Cc1ccc(O)c(CO)c1
InChIInChI=1S/C18H22O6/c1-3-24-18(23)9-6-15(12(2)20)17(22)8-5-13-4-7-16(21)14(10-13)11-19/h4-5,7-8,10,15,19,21H,3,6,9,11H2,1-2H3
InChIKeyZISKVWHOERARHS-UHFFFAOYSA-N
XLogP2.02
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
CID 74385235
diethyl (2R)-2-acetylpentanedioate
CID 6993985
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
CID 175321017
(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one
CID 130295541
(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123338406
1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
CID 175469771
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
5-[(E)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethenyl]benzene-1,3-diol
CID 121295383
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate
CID 58556803

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate?
The IUPAC name of ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate (CID 90830026) is ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate.
What is the SMILES notation for ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate?
The canonical SMILES for ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate is CCOC(=O)CCC(C(C)=O)C(=O)C=Cc1ccc(O)c(CO)c1.
What is the InChIKey of ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate?
The InChIKey is ZISKVWHOERARHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-3-24-18(23)9-6-15(12(2)20)17(22)8-5-13-4-7-16(21)14(10-13)11-19/h4-5,7-8,10,15,19,21H,3,6,9,11H2,1-2H3.
What are the key properties of ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate?
ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate has a molecular weight of 334.37 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate is sourced from PubChem (CID 90830026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).