tert-butyl 3-carbonochloridoyloxypropanoate

C8H13ClO4 — CID 176948735

IUPACtert-butyl 3-carbonochloridoyloxypropanoate
SMILESCC(C)(C)OC(=O)CCOC(=O)Cl
InChIInChI=1S/C8H13ClO4/c1-8(2,3)13-6(10)4-5-12-7(9)11/h4-5H2,1-3H3
InChIKeyLHHAIQRYWILFHR-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl 3-carbonochloridoyloxypropanoate

tert-butyl 3-carbonochloridoyloxypropanoate (PubChem CID 176948735) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is tert-butyl 3-carbonochloridoyloxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-carbonochloridoyloxypropanoate
PubChem CID176948735
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Nametert-butyl 3-carbonochloridoyloxypropanoate
SMILESCC(C)(C)OC(=O)CCOC(=O)Cl
InChIInChI=1S/C8H13ClO4/c1-8(2,3)13-6(10)4-5-12-7(9)11/h4-5H2,1-3H3
InChIKeyLHHAIQRYWILFHR-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbonochloridoyloxypropanoate?
The IUPAC name of tert-butyl 3-carbonochloridoyloxypropanoate (CID 176948735) is tert-butyl 3-carbonochloridoyloxypropanoate.
What is the SMILES notation for tert-butyl 3-carbonochloridoyloxypropanoate?
The canonical SMILES for tert-butyl 3-carbonochloridoyloxypropanoate is CC(C)(C)OC(=O)CCOC(=O)Cl.
What is the InChIKey of tert-butyl 3-carbonochloridoyloxypropanoate?
The InChIKey is LHHAIQRYWILFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4/c1-8(2,3)13-6(10)4-5-12-7(9)11/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3-carbonochloridoyloxypropanoate?
tert-butyl 3-carbonochloridoyloxypropanoate has a molecular weight of 208.64 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbonochloridoyloxypropanoate is sourced from PubChem (CID 176948735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).