[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate

C11H21ClO2 — CID 102352469

IUPAC[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@H](Cl)CC[C@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C11H21ClO2/c1-8(12)6-7-9(2)14-10(13)11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyCJAKIFQLWXBXDC-IUCAKERBSA-N
MW220.74 g/mol
LogP3.37
Rot. Bonds4

About [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate

[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate (PubChem CID 102352469) has the molecular formula C11H21ClO2 and a molecular weight of 220.74 g/mol. Its IUPAC name is [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
PubChem CID102352469
Molecular FormulaC11H21ClO2
Molecular Weight220.74 g/mol
Exact Mass220.12
IUPAC Name[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@H](Cl)CC[C@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C11H21ClO2/c1-8(12)6-7-9(2)14-10(13)11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyCJAKIFQLWXBXDC-IUCAKERBSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 53.37
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

3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
copper(1+);iodozinc(1+);pentan-2-yl 2,2-dimethylpropanoate;cyanide
CID 14225244
2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate
CID 58226358
(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
CID 174452396
6-prop-2-enoyloxyhexan-2-yl 2,2-dimethylpropanoate
CID 175274876
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
diaminomethyl 2,2-dimethylpropanoate
CID 163435332

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate (CID 102352469) is [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate is C[C@H](Cl)CC[C@H](C)OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is CJAKIFQLWXBXDC-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21ClO2/c1-8(12)6-7-9(2)14-10(13)11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate?
[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 220.74 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102352469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).