acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid

C24H26O9 — CID 158191432

IUPACacetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
SMILESCC(=O)OC(C)=O.Cc1ccc(/C=C/C(=O)O)cc1C.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C11H12O2.C9H8O4.C4H6O3/c1-8-3-4-10(7-9(8)2)5-6-11(12)13;10-7-3-1-6(5-8(7)11)2-4-9(12)13;1-3(5)7-4(2)6/h3-7H,1-2H3,(H,12,13);1-5,10-11H,(H,12,13);1-2H3/b6-5+;4-2+;
InChIKeyFZULXZKSNJMRIP-XPVCWFDPSA-N
MW458.46 g/mol
LogP3.69
Rot. Bonds4

About acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid

acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid (PubChem CID 158191432) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Nameacetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
PubChem CID158191432
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Nameacetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
SMILESCC(=O)OC(C)=O.Cc1ccc(/C=C/C(=O)O)cc1C.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C11H12O2.C9H8O4.C4H6O3/c1-8-3-4-10(7-9(8)2)5-6-11(12)13;10-7-3-1-6(5-8(7)11)2-4-9(12)13;1-3(5)7-4(2)6/h3-7H,1-2H3,(H,12,13);1-5,10-11H,(H,12,13);1-2H3/b6-5+;4-2+;
InChIKeyFZULXZKSNJMRIP-XPVCWFDPSA-N
XLogP3.69
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid (CID 158191432) is acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid is CC(=O)OC(C)=O.Cc1ccc(/C=C/C(=O)O)cc1C.O=C(O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid?
The InChIKey is FZULXZKSNJMRIP-XPVCWFDPSA-N. The full InChI is InChI=1S/C11H12O2.C9H8O4.C4H6O3/c1-8-3-4-10(7-9(8)2)5-6-11(12)13;10-7-3-1-6(5-8(7)11)2-4-9(12)13;1-3(5)7-4(2)6/h3-7H,1-2H3,(H,12,13);1-5,10-11H,(H,12,13);1-2H3/b6-5+;4-2+;.
What are the key properties of acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid?
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid has a molecular weight of 458.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 158191432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).