1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate

C8H13ClO5 — CID 156560292

IUPAC1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate
SMILESCC(CCl)OC(=O)C(C)(C)OC(=O)O
InChIInChI=1S/C8H13ClO5/c1-5(4-9)13-6(10)8(2,3)14-7(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyMNPMILYUYBCXSQ-UHFFFAOYSA-N
MW224.64 g/mol
LogP1.63
Rot. Bonds4

About 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate

1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate (PubChem CID 156560292) has the molecular formula C8H13ClO5 and a molecular weight of 224.64 g/mol. Its IUPAC name is 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate.

Molecular Properties

Compound Name1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate
PubChem CID156560292
Molecular FormulaC8H13ClO5
Molecular Weight224.64 g/mol
Exact Mass224.05
IUPAC Name1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate
SMILESCC(CCl)OC(=O)C(C)(C)OC(=O)O
InChIInChI=1S/C8H13ClO5/c1-5(4-9)13-6(10)8(2,3)14-7(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyMNPMILYUYBCXSQ-UHFFFAOYSA-N
XLogP1.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
1-chloropropan-2-yl 2-fluoroacetate
CID 55303373
1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride
CID 159826780
1,2-dichloropropan-2-yl hydrogen carbonate
CID 88841599
3-methylbutan-2-yl 2-acetyloxy-2-methylpropanoate
CID 153381905
butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
CID 166141613
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782
[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
CID 102352469
(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
CID 87647915
(2-iodo-3-methylbutan-2-yl) hydrogen carbonate
CID 54246079
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
propan-2-yl 2,2-dichloro-3-methylbutanoate
CID 57232967

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate?
The IUPAC name of 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate (CID 156560292) is 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate.
What is the SMILES notation for 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate?
The canonical SMILES for 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate is CC(CCl)OC(=O)C(C)(C)OC(=O)O.
What is the InChIKey of 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate?
The InChIKey is MNPMILYUYBCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO5/c1-5(4-9)13-6(10)8(2,3)14-7(11)12/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate?
1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate has a molecular weight of 224.64 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate is sourced from PubChem (CID 156560292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).