(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate

C8H13ClO3 — CID 135073492

IUPAC(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC(=O)Cl
InChIInChI=1S/C8H13ClO3/c1-8(2,3)7(11)12-5-4-6(9)10/h4-5H2,1-3H3
InChIKeyFISSDBAGMVXSGR-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.73
Rot. Bonds3

About (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate

(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate (PubChem CID 135073492) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
PubChem CID135073492
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC(=O)Cl
InChIInChI=1S/C8H13ClO3/c1-8(2,3)7(11)12-5-4-6(9)10/h4-5H2,1-3H3
InChIKeyFISSDBAGMVXSGR-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate?
The IUPAC name of (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate (CID 135073492) is (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC(=O)Cl.
What is the InChIKey of (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate?
The InChIKey is FISSDBAGMVXSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-8(2,3)7(11)12-5-4-6(9)10/h4-5H2,1-3H3.
What are the key properties of (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate?
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate has a molecular weight of 192.64 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-3-oxopropyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 135073492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).