tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate

C10H16ClIO4 — CID 139957300

IUPACtert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
SMILESCC(C)(C)OC(=O)CC(CI)OC(=O)CCl
InChIInChI=1S/C10H16ClIO4/c1-10(2,3)16-8(13)4-7(6-12)15-9(14)5-11/h7H,4-6H2,1-3H3
InChIKeySGTXGRMRVVEQHG-UHFFFAOYSA-N
MW362.59 g/mol
LogP2.30
Rot. Bonds5

About tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate

tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate (PubChem CID 139957300) has the molecular formula C10H16ClIO4 and a molecular weight of 362.59 g/mol. Its IUPAC name is tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
PubChem CID139957300
Molecular FormulaC10H16ClIO4
Molecular Weight362.59 g/mol
Exact Mass361.98
IUPAC Nametert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
SMILESCC(C)(C)OC(=O)CC(CI)OC(=O)CCl
InChIInChI=1S/C10H16ClIO4/c1-10(2,3)16-8(13)4-7(6-12)15-9(14)5-11/h7H,4-6H2,1-3H3
InChIKeySGTXGRMRVVEQHG-UHFFFAOYSA-N
XLogP2.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate?
The IUPAC name of tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate (CID 139957300) is tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate.
What is the SMILES notation for tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate?
The canonical SMILES for tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate is CC(C)(C)OC(=O)CC(CI)OC(=O)CCl.
What is the InChIKey of tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate?
The InChIKey is SGTXGRMRVVEQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClIO4/c1-10(2,3)16-8(13)4-7(6-12)15-9(14)5-11/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate?
tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate has a molecular weight of 362.59 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate is sourced from PubChem (CID 139957300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).