[4-(3,4-dioxobutyl)phenyl] acetate

C12H12O4 — CID 171063043

IUPAC[4-(3,4-dioxobutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(=O)C=O)cc1
InChIInChI=1S/C12H12O4/c1-9(14)16-12-6-3-10(4-7-12)2-5-11(15)8-13/h3-4,6-8H,2,5H2,1H3
InChIKeySTKLMYVCUOQZHZ-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.31
Rot. Bonds5

About [4-(3,4-dioxobutyl)phenyl] acetate

[4-(3,4-dioxobutyl)phenyl] acetate (PubChem CID 171063043) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is [4-(3,4-dioxobutyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3,4-dioxobutyl)phenyl] acetate
PubChem CID171063043
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name[4-(3,4-dioxobutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(=O)C=O)cc1
InChIInChI=1S/C12H12O4/c1-9(14)16-12-6-3-10(4-7-12)2-5-11(15)8-13/h3-4,6-8H,2,5H2,1H3
InChIKeySTKLMYVCUOQZHZ-UHFFFAOYSA-N
XLogP1.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
[4-(4-diazo-3-oxobutyl)phenyl] acetate
CID 71365535
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
(4-but-2-enylphenyl) acetate
CID 57109084
[4-[3-acetyloxy-7-(4-acetyloxyphenyl)-5-oxoheptyl]phenyl] acetate
CID 71329120
(4-decylphenyl) acetate
CID 57064765
[4-[(3S)-3-aminopentyl]phenyl] acetate
CID 70393777
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dioxobutyl)phenyl] acetate?
The IUPAC name of [4-(3,4-dioxobutyl)phenyl] acetate (CID 171063043) is [4-(3,4-dioxobutyl)phenyl] acetate.
What is the SMILES notation for [4-(3,4-dioxobutyl)phenyl] acetate?
The canonical SMILES for [4-(3,4-dioxobutyl)phenyl] acetate is CC(=O)Oc1ccc(CCC(=O)C=O)cc1.
What is the InChIKey of [4-(3,4-dioxobutyl)phenyl] acetate?
The InChIKey is STKLMYVCUOQZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-9(14)16-12-6-3-10(4-7-12)2-5-11(15)8-13/h3-4,6-8H,2,5H2,1H3.
What are the key properties of [4-(3,4-dioxobutyl)phenyl] acetate?
[4-(3,4-dioxobutyl)phenyl] acetate has a molecular weight of 220.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dioxobutyl)phenyl] acetate is sourced from PubChem (CID 171063043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).