[(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate

C9H12Cl2O4 — CID 87765202

IUPAC[(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate
SMILESCCC(C(=O)Cl)[C@@H](CC(=O)Cl)OC(C)=O
InChIInChI=1S/C9H12Cl2O4/c1-3-6(9(11)14)7(4-8(10)13)15-5(2)12/h6-7H,3-4H2,1-2H3/t6?,7-/m1/s1
InChIKeyUZPCQFQBWXURHB-COBSHVIPSA-N
MW255.10 g/mol
LogP1.87
Rot. Bonds6

About [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate

[(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate (PubChem CID 87765202) has the molecular formula C9H12Cl2O4 and a molecular weight of 255.10 g/mol. Its IUPAC name is [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate
PubChem CID87765202
Molecular FormulaC9H12Cl2O4
Molecular Weight255.10 g/mol
Exact Mass254.01
IUPAC Name[(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate
SMILESCCC(C(=O)Cl)[C@@H](CC(=O)Cl)OC(C)=O
InChIInChI=1S/C9H12Cl2O4/c1-3-6(9(11)14)7(4-8(10)13)15-5(2)12/h6-7H,3-4H2,1-2H3/t6?,7-/m1/s1
InChIKeyUZPCQFQBWXURHB-COBSHVIPSA-N
XLogP1.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-diacetyloxy-5-chloro-5-oxopentanoic acid
CID 21416789
1,1,2-trichloropent-1-en-3-yl acetate
CID 88729244
1-chlorobutan-2-yl acetate
CID 12575174
3-acetyloxypentanoic acid
CID 22152680
[(2R,3R)-2-bromopentan-3-yl] acetate
CID 139645708
2-acetyloxybutanoic acid
CID 13327294
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
[(3R,4S)-4-cyanohexan-3-yl] acetate
CID 15417614
2-acetyloxybutanedioic acid;ethane
CID 90962940
2-(1-acetyloxypropyl)-3-methylbutanedioic acid
CID 58640823

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate?
The IUPAC name of [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate (CID 87765202) is [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate.
What is the SMILES notation for [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate?
The canonical SMILES for [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate is CCC(C(=O)Cl)[C@@H](CC(=O)Cl)OC(C)=O.
What is the InChIKey of [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate?
The InChIKey is UZPCQFQBWXURHB-COBSHVIPSA-N. The full InChI is InChI=1S/C9H12Cl2O4/c1-3-6(9(11)14)7(4-8(10)13)15-5(2)12/h6-7H,3-4H2,1-2H3/t6?,7-/m1/s1.
What are the key properties of [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate?
[(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate has a molecular weight of 255.10 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate is sourced from PubChem (CID 87765202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).