4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid

C8H11ClO5 — CID 87244270

IUPAC4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
SMILESCCC(C)OC(=O)C(Cl)C(=O)C(=O)O
InChIInChI=1S/C8H11ClO5/c1-3-4(2)14-8(13)5(9)6(10)7(11)12/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyCNWLCMKSOQPQDM-UHFFFAOYSA-N
MW222.62 g/mol
LogP0.59
Rot. Bonds5

About 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid

4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid (PubChem CID 87244270) has the molecular formula C8H11ClO5 and a molecular weight of 222.62 g/mol. Its IUPAC name is 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
PubChem CID87244270
Molecular FormulaC8H11ClO5
Molecular Weight222.62 g/mol
Exact Mass222.03
IUPAC Name4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
SMILESCCC(C)OC(=O)C(Cl)C(=O)C(=O)O
InChIInChI=1S/C8H11ClO5/c1-3-4(2)14-8(13)5(9)6(10)7(11)12/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyCNWLCMKSOQPQDM-UHFFFAOYSA-N
XLogP0.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-chloropropanoate
CID 519977
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
2-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
(E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid
CID 151840832
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid?
The IUPAC name of 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid (CID 87244270) is 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid?
The canonical SMILES for 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid is CCC(C)OC(=O)C(Cl)C(=O)C(=O)O.
What is the InChIKey of 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid?
The InChIKey is CNWLCMKSOQPQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO5/c1-3-4(2)14-8(13)5(9)6(10)7(11)12/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid?
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid has a molecular weight of 222.62 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid is sourced from PubChem (CID 87244270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).