diethyl (2S)-2-chlorobutanedioate

C8H13ClO4 — CID 45116938

IUPACdiethyl (2S)-2-chlorobutanedioate
SMILESCCOC(=O)C[C@H](Cl)C(=O)OCC
InChIInChI=1S/C8H13ClO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyJWJDXJCSVYLGDD-LURJTMIESA-N
MW208.64 g/mol
LogP1.11
Rot. Bonds5

About diethyl (2S)-2-chlorobutanedioate

diethyl (2S)-2-chlorobutanedioate (PubChem CID 45116938) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is diethyl (2S)-2-chlorobutanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-chlorobutanedioate
PubChem CID45116938
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Namediethyl (2S)-2-chlorobutanedioate
SMILESCCOC(=O)C[C@H](Cl)C(=O)OCC
InChIInChI=1S/C8H13ClO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyJWJDXJCSVYLGDD-LURJTMIESA-N
XLogP1.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
ethyl 3-chloro-4-oxoheptanoate
CID 19735617
ethyl 3,4-dichloropent-4-enoate
CID 11008877
ethyl 3,5-dichloro-4-oxoheptanoate
CID 131858141
ethyl 2-chloro-4-oxooctanoate
CID 87728397
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate
CID 131842821
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
diethyl (2S)-2-bromobutanedioate
CID 10422366

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-chlorobutanedioate?
The IUPAC name of diethyl (2S)-2-chlorobutanedioate (CID 45116938) is diethyl (2S)-2-chlorobutanedioate.
What is the SMILES notation for diethyl (2S)-2-chlorobutanedioate?
The canonical SMILES for diethyl (2S)-2-chlorobutanedioate is CCOC(=O)C[C@H](Cl)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-chlorobutanedioate?
The InChIKey is JWJDXJCSVYLGDD-LURJTMIESA-N. The full InChI is InChI=1S/C8H13ClO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of diethyl (2S)-2-chlorobutanedioate?
diethyl (2S)-2-chlorobutanedioate has a molecular weight of 208.64 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-chlorobutanedioate is sourced from PubChem (CID 45116938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).