acetyl 3-chloro-2-oxopentanoate

C7H9ClO4 — CID 175241651

IUPACacetyl 3-chloro-2-oxopentanoate
SMILESCCC(Cl)C(=O)C(=O)OC(C)=O
InChIInChI=1S/C7H9ClO4/c1-3-5(8)6(10)7(11)12-4(2)9/h5H,3H2,1-2H3
InChIKeyFEQOSIXOYJCTMT-UHFFFAOYSA-N
MW192.60 g/mol
LogP0.66
Rot. Bonds3

About acetyl 3-chloro-2-oxopentanoate

acetyl 3-chloro-2-oxopentanoate (PubChem CID 175241651) has the molecular formula C7H9ClO4 and a molecular weight of 192.60 g/mol. Its IUPAC name is acetyl 3-chloro-2-oxopentanoate.

Molecular Properties

Compound Nameacetyl 3-chloro-2-oxopentanoate
PubChem CID175241651
Molecular FormulaC7H9ClO4
Molecular Weight192.60 g/mol
Exact Mass192.02
IUPAC Nameacetyl 3-chloro-2-oxopentanoate
SMILESCCC(Cl)C(=O)C(=O)OC(C)=O
InChIInChI=1S/C7H9ClO4/c1-3-5(8)6(10)7(11)12-4(2)9/h5H,3H2,1-2H3
InChIKeyFEQOSIXOYJCTMT-UHFFFAOYSA-N
XLogP0.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 50.66
H-Bond Donors ≤ 50
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

acetyl 3-methyl-2-oxobutanoate
CID 154209478
3-chloro-2-oxopentanoic acid
CID 87224435
benzene;4-chlorohexane-2,3-dione
CID 175219407
acetyl 3-hydroxy-2-oxohexanoate;alumane
CID 174378337
5-chloro-2-methylhept-1-ene-3,4-dione
CID 175134675
2-chlorobutanoic acid;ethyl acetate
CID 161175500
alumane;diacetyl oxalate
CID 173325871
acetyl 3-butoxy-2,4-dioxopentanoate
CID 174421804
1,1-dichloropropane;propan-2-one
CID 174776719
CID 91532405
CID 91532405
2-chlorobutanoate
CID 22062893
4-chloro-1-hydroxyhexan-3-one
CID 45119147

Frequently Asked Questions

What is the IUPAC name of acetyl 3-chloro-2-oxopentanoate?
The IUPAC name of acetyl 3-chloro-2-oxopentanoate (CID 175241651) is acetyl 3-chloro-2-oxopentanoate.
What is the SMILES notation for acetyl 3-chloro-2-oxopentanoate?
The canonical SMILES for acetyl 3-chloro-2-oxopentanoate is CCC(Cl)C(=O)C(=O)OC(C)=O.
What is the InChIKey of acetyl 3-chloro-2-oxopentanoate?
The InChIKey is FEQOSIXOYJCTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO4/c1-3-5(8)6(10)7(11)12-4(2)9/h5H,3H2,1-2H3.
What are the key properties of acetyl 3-chloro-2-oxopentanoate?
acetyl 3-chloro-2-oxopentanoate has a molecular weight of 192.60 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-chloro-2-oxopentanoate is sourced from PubChem (CID 175241651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).