[(1S)-1-chloroethyl] 2,2-dimethylpropanoate

C7H13ClO2 — CID 92939031

IUPAC[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
SMILESC[C@H](Cl)OC(=O)C(C)(C)C
InChIInChI=1S/C7H13ClO2/c1-5(8)10-6(9)7(2,3)4/h5H,1-4H3/t5-/m1/s1
InChIKeyVQEZDLXEVJCRMO-RXMQYKEDSA-N
MW164.63 g/mol
LogP2.16
Rot. Bonds1

About [(1S)-1-chloroethyl] 2,2-dimethylpropanoate

[(1S)-1-chloroethyl] 2,2-dimethylpropanoate (PubChem CID 92939031) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is [(1S)-1-chloroethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
PubChem CID92939031
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
SMILESC[C@H](Cl)OC(=O)C(C)(C)C
InChIInChI=1S/C7H13ClO2/c1-5(8)10-6(9)7(2,3)4/h5H,1-4H3/t5-/m1/s1
InChIKeyVQEZDLXEVJCRMO-RXMQYKEDSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
CID 102352469
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011
pent-3-en-2-yl 2,2-dimethylpropanoate
CID 71349437
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
CID 164747254

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-chloroethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S)-1-chloroethyl] 2,2-dimethylpropanoate (CID 92939031) is [(1S)-1-chloroethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S)-1-chloroethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S)-1-chloroethyl] 2,2-dimethylpropanoate is C[C@H](Cl)OC(=O)C(C)(C)C.
What is the InChIKey of [(1S)-1-chloroethyl] 2,2-dimethylpropanoate?
The InChIKey is VQEZDLXEVJCRMO-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-5(8)10-6(9)7(2,3)4/h5H,1-4H3/t5-/m1/s1.
What are the key properties of [(1S)-1-chloroethyl] 2,2-dimethylpropanoate?
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate has a molecular weight of 164.63 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-chloroethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 92939031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).