2-chloropropanoyl 2,2-dimethylpropanoate

C8H13ClO3 — CID 87115965

IUPAC2-chloropropanoyl 2,2-dimethylpropanoate
SMILESCC(Cl)C(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C8H13ClO3/c1-5(9)6(10)12-7(11)8(2,3)4/h5H,1-4H3
InChIKeyADSGSVAQKBSCAE-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.73
Rot. Bonds1

About 2-chloropropanoyl 2,2-dimethylpropanoate

2-chloropropanoyl 2,2-dimethylpropanoate (PubChem CID 87115965) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is 2-chloropropanoyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-chloropropanoyl 2,2-dimethylpropanoate
PubChem CID87115965
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name2-chloropropanoyl 2,2-dimethylpropanoate
SMILESCC(Cl)C(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C8H13ClO3/c1-5(9)6(10)12-7(11)8(2,3)4/h5H,1-4H3
InChIKeyADSGSVAQKBSCAE-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
(2-amino-2-methylpropanoyl) 2,2-dimethylpropanoate
CID 163587095
2-methylpropoxycarbonyl 2,2-dimethylpropanoate
CID 131856806
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
2-methylbutan-2-yl 2-chloropropanoate
CID 523714
2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium
CID 87613447
[(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate
CID 134988447
3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate
CID 102279540
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
methyl 2-chloropropanoate;stannane
CID 173428193
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527

Frequently Asked Questions

What is the IUPAC name of 2-chloropropanoyl 2,2-dimethylpropanoate?
The IUPAC name of 2-chloropropanoyl 2,2-dimethylpropanoate (CID 87115965) is 2-chloropropanoyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-chloropropanoyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-chloropropanoyl 2,2-dimethylpropanoate is CC(Cl)C(=O)OC(=O)C(C)(C)C.
What is the InChIKey of 2-chloropropanoyl 2,2-dimethylpropanoate?
The InChIKey is ADSGSVAQKBSCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-5(9)6(10)12-7(11)8(2,3)4/h5H,1-4H3.
What are the key properties of 2-chloropropanoyl 2,2-dimethylpropanoate?
2-chloropropanoyl 2,2-dimethylpropanoate has a molecular weight of 192.64 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropanoyl 2,2-dimethylpropanoate is sourced from PubChem (CID 87115965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).