tert-butyl 2-(2-chloroethyl)but-2-enoate

C10H17ClO2 — CID 174963098

IUPACtert-butyl 2-(2-chloroethyl)but-2-enoate
SMILESCC=C(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17ClO2/c1-5-8(6-7-11)9(12)13-10(2,3)4/h5H,6-7H2,1-4H3
InChIKeyNXSLZHZJSXIRNU-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 2-(2-chloroethyl)but-2-enoate

tert-butyl 2-(2-chloroethyl)but-2-enoate (PubChem CID 174963098) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is tert-butyl 2-(2-chloroethyl)but-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloroethyl)but-2-enoate
PubChem CID174963098
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Nametert-butyl 2-(2-chloroethyl)but-2-enoate
SMILESCC=C(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17ClO2/c1-5-8(6-7-11)9(12)13-10(2,3)4/h5H,6-7H2,1-4H3
InChIKeyNXSLZHZJSXIRNU-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloroethyl)but-2-enoate?
The IUPAC name of tert-butyl 2-(2-chloroethyl)but-2-enoate (CID 174963098) is tert-butyl 2-(2-chloroethyl)but-2-enoate.
What is the SMILES notation for tert-butyl 2-(2-chloroethyl)but-2-enoate?
The canonical SMILES for tert-butyl 2-(2-chloroethyl)but-2-enoate is CC=C(CCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-chloroethyl)but-2-enoate?
The InChIKey is NXSLZHZJSXIRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-5-8(6-7-11)9(12)13-10(2,3)4/h5H,6-7H2,1-4H3.
What are the key properties of tert-butyl 2-(2-chloroethyl)but-2-enoate?
tert-butyl 2-(2-chloroethyl)but-2-enoate has a molecular weight of 204.70 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloroethyl)but-2-enoate is sourced from PubChem (CID 174963098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).