1-O-tert-butyl 2-O-chloro oxalate

C6H9ClO4 — CID 54089590

IUPAC1-O-tert-butyl 2-O-chloro oxalate
SMILESCC(C)(C)OC(=O)C(=O)OCl
InChIInChI=1S/C6H9ClO4/c1-6(2,3)10-4(8)5(9)11-7/h1-3H3
InChIKeyMSXILQDMWNQNFM-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.03
Rot. Bonds

About 1-O-tert-butyl 2-O-chloro oxalate

1-O-tert-butyl 2-O-chloro oxalate (PubChem CID 54089590) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-chloro oxalate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-chloro oxalate
PubChem CID54089590
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Name1-O-tert-butyl 2-O-chloro oxalate
SMILESCC(C)(C)OC(=O)C(=O)OCl
InChIInChI=1S/C6H9ClO4/c1-6(2,3)10-4(8)5(9)11-7/h1-3H3
InChIKeyMSXILQDMWNQNFM-UHFFFAOYSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl acetate
CID 159704758
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl (2E)-2-amino-2-chloroiminoacetate
CID 56652484
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
ditert-butyl but-2-ynedioate
CID 545317
tert-butyl 3-acetyloxy-2-oxopropanoate
CID 172764562
tert-butyl 2-bromobut-2-enoate
CID 86092926

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-chloro oxalate?
The IUPAC name of 1-O-tert-butyl 2-O-chloro oxalate (CID 54089590) is 1-O-tert-butyl 2-O-chloro oxalate.
What is the SMILES notation for 1-O-tert-butyl 2-O-chloro oxalate?
The canonical SMILES for 1-O-tert-butyl 2-O-chloro oxalate is CC(C)(C)OC(=O)C(=O)OCl.
What is the InChIKey of 1-O-tert-butyl 2-O-chloro oxalate?
The InChIKey is MSXILQDMWNQNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4/c1-6(2,3)10-4(8)5(9)11-7/h1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-chloro oxalate?
1-O-tert-butyl 2-O-chloro oxalate has a molecular weight of 180.59 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-chloro oxalate is sourced from PubChem (CID 54089590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).