diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate

C11H19ClO4 — CID 640280

IUPACdiethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OCC)[C@H](C)CC
InChIInChI=1S/C11H19ClO4/c1-5-8(4)11(12,9(13)15-6-2)10(14)16-7-3/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyPTVIYJWTTQKGNL-MRVPVSSYSA-N
MW250.72 g/mol
LogP2.14
Rot. Bonds6

About diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate

diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate (PubChem CID 640280) has the molecular formula C11H19ClO4 and a molecular weight of 250.72 g/mol. Its IUPAC name is diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
PubChem CID640280
Molecular FormulaC11H19ClO4
Molecular Weight250.72 g/mol
Exact Mass250.10
IUPAC Namediethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OCC)[C@H](C)CC
InChIInChI=1S/C11H19ClO4/c1-5-8(4)11(12,9(13)15-6-2)10(14)16-7-3/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyPTVIYJWTTQKGNL-MRVPVSSYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethyl-2-hydroxy-3-methylpentanoate
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ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
CID 59253287
ethyl 2,2-dichloro-3,3-diethoxypropanoate
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CID 13244610
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
3,3-dichlorobutan-2-yl ethyl carbonate
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diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
diethyl 2-chloro-2-formylpropanedioate
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate?
The IUPAC name of diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate (CID 640280) is diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate.
What is the SMILES notation for diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate?
The canonical SMILES for diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate is CCOC(=O)C(Cl)(C(=O)OCC)[C@H](C)CC.
What is the InChIKey of diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate?
The InChIKey is PTVIYJWTTQKGNL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19ClO4/c1-5-8(4)11(12,9(13)15-6-2)10(14)16-7-3/h8H,5-7H2,1-4H3/t8-/m1/s1.
What are the key properties of diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate?
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate has a molecular weight of 250.72 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate is sourced from PubChem (CID 640280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).