3,4-diacetyloxy-5-chloro-5-oxopentanoic acid

C9H11ClO7 — CID 21416789

IUPAC3,4-diacetyloxy-5-chloro-5-oxopentanoic acid
SMILESCC(=O)OC(CC(=O)O)C(OC(C)=O)C(=O)Cl
InChIInChI=1S/C9H11ClO7/c1-4(11)16-6(3-7(13)14)8(9(10)15)17-5(2)12/h6,8H,3H2,1-2H3,(H,13,14)
InChIKeyWSZPTSMBZMNBBX-UHFFFAOYSA-N
MW266.63 g/mol
LogP0.09
Rot. Bonds6

About 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid

3,4-diacetyloxy-5-chloro-5-oxopentanoic acid (PubChem CID 21416789) has the molecular formula C9H11ClO7 and a molecular weight of 266.63 g/mol. Its IUPAC name is 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid.

Molecular Properties

Compound Name3,4-diacetyloxy-5-chloro-5-oxopentanoic acid
PubChem CID21416789
Molecular FormulaC9H11ClO7
Molecular Weight266.63 g/mol
Exact Mass266.02
IUPAC Name3,4-diacetyloxy-5-chloro-5-oxopentanoic acid
SMILESCC(=O)OC(CC(=O)O)C(OC(C)=O)C(=O)Cl
InChIInChI=1S/C9H11ClO7/c1-4(11)16-6(3-7(13)14)8(9(10)15)17-5(2)12/h6,8H,3H2,1-2H3,(H,13,14)
InChIKeyWSZPTSMBZMNBBX-UHFFFAOYSA-N
XLogP0.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.63
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(1,1,3-trichloro-3-oxopropan-2-yl) acetate
CID 174873881
[(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate
CID 87765202
3,4,6-triacetyloxyhexanoic acid
CID 174604464
3-acetyloxypent-4-enoic acid
CID 72978320
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
2,3,4-triacetyloxybutanoic acid
CID 77215762
3-acetyloxypentanoic acid
CID 22152680
2-acetyloxybutanedioic acid;ethane
CID 90962940
(3R)-3-acetyloxynonanoic acid
CID 54016264
(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
CID 10792169
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231

Frequently Asked Questions

What is the IUPAC name of 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid?
The IUPAC name of 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid (CID 21416789) is 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid.
What is the SMILES notation for 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid?
The canonical SMILES for 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid is CC(=O)OC(CC(=O)O)C(OC(C)=O)C(=O)Cl.
What is the InChIKey of 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid?
The InChIKey is WSZPTSMBZMNBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO7/c1-4(11)16-6(3-7(13)14)8(9(10)15)17-5(2)12/h6,8H,3H2,1-2H3,(H,13,14).
What are the key properties of 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid?
3,4-diacetyloxy-5-chloro-5-oxopentanoic acid has a molecular weight of 266.63 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diacetyloxy-5-chloro-5-oxopentanoic acid is sourced from PubChem (CID 21416789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).