2,2-dimethylbutyl (2S)-2-chloropropanoate

C9H17ClO2 — CID 167342652

IUPAC2,2-dimethylbutyl (2S)-2-chloropropanoate
SMILESCCC(C)(C)COC(=O)[C@H](C)Cl
InChIInChI=1S/C9H17ClO2/c1-5-9(3,4)6-12-8(11)7(2)10/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyWVTHIIQMDZZTON-ZETCQYMHSA-N
MW192.69 g/mol
LogP2.59
Rot. Bonds4

About 2,2-dimethylbutyl (2S)-2-chloropropanoate

2,2-dimethylbutyl (2S)-2-chloropropanoate (PubChem CID 167342652) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 2,2-dimethylbutyl (2S)-2-chloropropanoate.

Molecular Properties

Compound Name2,2-dimethylbutyl (2S)-2-chloropropanoate
PubChem CID167342652
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name2,2-dimethylbutyl (2S)-2-chloropropanoate
SMILESCCC(C)(C)COC(=O)[C@H](C)Cl
InChIInChI=1S/C9H17ClO2/c1-5-9(3,4)6-12-8(11)7(2)10/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyWVTHIIQMDZZTON-ZETCQYMHSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.59
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

2-methylbutan-2-yl 2-chloropropanoate
CID 523714
propyl (2S)-2-chloropropanoate
CID 40565872
(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
CID 118214446
2,2-dimethylbutyl 3-fluoropropanoate
CID 140839243
2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
(3-amino-2,2-dimethylpropyl) 2-methylpropanoate
CID 20523360
2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane
CID 154666048
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
1-[1-(2,2-dimethylbutoxy)ethoxy]-2,2-dimethylbutane
CID 54255382

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl (2S)-2-chloropropanoate?
The IUPAC name of 2,2-dimethylbutyl (2S)-2-chloropropanoate (CID 167342652) is 2,2-dimethylbutyl (2S)-2-chloropropanoate.
What is the SMILES notation for 2,2-dimethylbutyl (2S)-2-chloropropanoate?
The canonical SMILES for 2,2-dimethylbutyl (2S)-2-chloropropanoate is CCC(C)(C)COC(=O)[C@H](C)Cl.
What is the InChIKey of 2,2-dimethylbutyl (2S)-2-chloropropanoate?
The InChIKey is WVTHIIQMDZZTON-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-5-9(3,4)6-12-8(11)7(2)10/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of 2,2-dimethylbutyl (2S)-2-chloropropanoate?
2,2-dimethylbutyl (2S)-2-chloropropanoate has a molecular weight of 192.69 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl (2S)-2-chloropropanoate is sourced from PubChem (CID 167342652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).