4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid

C16H16O6 — CID 141386964

IUPAC4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid
SMILESCC(=O)CC(=O)C=Cc1ccc(OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H16O6/c1-11(17)10-13(18)5-2-12-3-6-14(7-4-12)22-16(21)9-8-15(19)20/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyGIZCQDGRANXBIB-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.02
Rot. Bonds8

About 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid

4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid (PubChem CID 141386964) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid
PubChem CID141386964
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid
SMILESCC(=O)CC(=O)C=Cc1ccc(OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H16O6/c1-11(17)10-13(18)5-2-12-3-6-14(7-4-12)22-16(21)9-8-15(19)20/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyGIZCQDGRANXBIB-UHFFFAOYSA-N
XLogP2.02
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1E,6E)-3,5-dioxo-7-[4-(4-oxopentanoyloxy)phenyl]hepta-1,6-dienyl]phenyl] 5-methyl-4-oxohexanoate;ethane
CID 142613029
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
(4-ethenylphenyl) 4-oxopentanoate
CID 59301728
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid
CID 174998337
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid (CID 141386964) is 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid is CC(=O)CC(=O)C=Cc1ccc(OC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid?
The InChIKey is GIZCQDGRANXBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-11(17)10-13(18)5-2-12-3-6-14(7-4-12)22-16(21)9-8-15(19)20/h2-7H,8-10H2,1H3,(H,19,20).
What are the key properties of 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid?
4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid has a molecular weight of 304.30 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 141386964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).