ditert-butyl 2-chloropropanedioate

C11H19ClO4 — CID 642309

IUPACditert-butyl 2-chloropropanedioate
SMILESCC(C)(C)OC(=O)C(Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19ClO4/c1-10(2,3)15-8(13)7(12)9(14)16-11(4,5)6/h7H,1-6H3
InChIKeyTUMZMHLPNBEBQU-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.28
Rot. Bonds2

About ditert-butyl 2-chloropropanedioate

ditert-butyl 2-chloropropanedioate (PubChem CID 642309) has the molecular formula C11H19ClO4 and a molecular weight of 250.72 g/mol. Its IUPAC name is ditert-butyl 2-chloropropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-chloropropanedioate
PubChem CID642309
Molecular FormulaC11H19ClO4
Molecular Weight250.72 g/mol
Exact Mass250.10
IUPAC Nameditert-butyl 2-chloropropanedioate
SMILESCC(C)(C)OC(=O)C(Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19ClO4/c1-10(2,3)15-8(13)7(12)9(14)16-11(4,5)6/h7H,1-6H3
InChIKeyTUMZMHLPNBEBQU-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-chloropropanedioate?
The IUPAC name of ditert-butyl 2-chloropropanedioate (CID 642309) is ditert-butyl 2-chloropropanedioate.
What is the SMILES notation for ditert-butyl 2-chloropropanedioate?
The canonical SMILES for ditert-butyl 2-chloropropanedioate is CC(C)(C)OC(=O)C(Cl)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-chloropropanedioate?
The InChIKey is TUMZMHLPNBEBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO4/c1-10(2,3)15-8(13)7(12)9(14)16-11(4,5)6/h7H,1-6H3.
What are the key properties of ditert-butyl 2-chloropropanedioate?
ditert-butyl 2-chloropropanedioate has a molecular weight of 250.72 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-chloropropanedioate is sourced from PubChem (CID 642309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).