propyl (2S)-2-chloropropanoate

C6H11ClO2 — CID 40565872

IUPACpropyl (2S)-2-chloropropanoate
SMILESCCCOC(=O)[C@H](C)Cl
InChIInChI=1S/C6H11ClO2/c1-3-4-9-6(8)5(2)7/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyXVDQGLUGZORASO-YFKPBYRVSA-N
MW150.60 g/mol
LogP1.57
Rot. Bonds3

About propyl (2S)-2-chloropropanoate

propyl (2S)-2-chloropropanoate (PubChem CID 40565872) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is propyl (2S)-2-chloropropanoate.

Molecular Properties

Compound Namepropyl (2S)-2-chloropropanoate
PubChem CID40565872
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Namepropyl (2S)-2-chloropropanoate
SMILESCCCOC(=O)[C@H](C)Cl
InChIInChI=1S/C6H11ClO2/c1-3-4-9-6(8)5(2)7/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyXVDQGLUGZORASO-YFKPBYRVSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.60
LogP ≤ 51.57
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

nonyl 2-chloropropanoate
CID 527519
propyl 2-chloro-3-methylbutanoate
CID 139690083
propyl (2S)-2-chloro-2-propoxyacetate
CID 91377901
propyl (2R)-2-methylbutanoate
CID 86306230
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
2-methylpropanoic acid;propyl hydrogen carbonate
CID 174790035
propyl 3-amino-2-methylpropanoate
CID 54192704
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl 2-chlorohexanoate
CID 141267998
[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate
CID 98104689
propyl 2-chloro-3-hydroxypentanoate
CID 23372234

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-chloropropanoate?
The IUPAC name of propyl (2S)-2-chloropropanoate (CID 40565872) is propyl (2S)-2-chloropropanoate.
What is the SMILES notation for propyl (2S)-2-chloropropanoate?
The canonical SMILES for propyl (2S)-2-chloropropanoate is CCCOC(=O)[C@H](C)Cl.
What is the InChIKey of propyl (2S)-2-chloropropanoate?
The InChIKey is XVDQGLUGZORASO-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-3-4-9-6(8)5(2)7/h5H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of propyl (2S)-2-chloropropanoate?
propyl (2S)-2-chloropropanoate has a molecular weight of 150.60 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-chloropropanoate is sourced from PubChem (CID 40565872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).