propyl (2S)-2-chloro-2-propoxyacetate

C8H15ClO3 — CID 91377901

IUPACpropyl (2S)-2-chloro-2-propoxyacetate
SMILESCCCOC(=O)[C@H](Cl)OCCC
InChIInChI=1S/C8H15ClO3/c1-3-5-11-7(9)8(10)12-6-4-2/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyGVUZXNXSUJVJCL-SSDOTTSWSA-N
MW194.66 g/mol
LogP1.93
Rot. Bonds6

About propyl (2S)-2-chloro-2-propoxyacetate

propyl (2S)-2-chloro-2-propoxyacetate (PubChem CID 91377901) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is propyl (2S)-2-chloro-2-propoxyacetate.

Molecular Properties

Compound Namepropyl (2S)-2-chloro-2-propoxyacetate
PubChem CID91377901
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Namepropyl (2S)-2-chloro-2-propoxyacetate
SMILESCCCOC(=O)[C@H](Cl)OCCC
InChIInChI=1S/C8H15ClO3/c1-3-5-11-7(9)8(10)12-6-4-2/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyGVUZXNXSUJVJCL-SSDOTTSWSA-N
XLogP1.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl (2S)-2-chloropropanoate
CID 40565872
propyl 2-chloro-3-methylbutanoate
CID 139690083
propyl 2-chlorohexanoate
CID 141267998
propyl 2-chloro-3-hydroxypentanoate
CID 23372234
dipropyl 2,3-diiodobutanedioate
CID 87640369
dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate
CID 90839477
dipropyl 2,3-dimethoxybutanedioate
CID 139989452
propyl (2R)-2-methylbutanoate
CID 86306230
butyl 2,2-dipropoxyacetate
CID 139936531
propyl 3-propoxybutanoate
CID 175273522
propyl 2-ethoxy-2-methoxyacetate
CID 139936525
propyl 2-amino-3-oxobutanoate
CID 174900765

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-chloro-2-propoxyacetate?
The IUPAC name of propyl (2S)-2-chloro-2-propoxyacetate (CID 91377901) is propyl (2S)-2-chloro-2-propoxyacetate.
What is the SMILES notation for propyl (2S)-2-chloro-2-propoxyacetate?
The canonical SMILES for propyl (2S)-2-chloro-2-propoxyacetate is CCCOC(=O)[C@H](Cl)OCCC.
What is the InChIKey of propyl (2S)-2-chloro-2-propoxyacetate?
The InChIKey is GVUZXNXSUJVJCL-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-3-5-11-7(9)8(10)12-6-4-2/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of propyl (2S)-2-chloro-2-propoxyacetate?
propyl (2S)-2-chloro-2-propoxyacetate has a molecular weight of 194.66 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-chloro-2-propoxyacetate is sourced from PubChem (CID 91377901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).