tert-butyl 2-methylbut-2-enoate

C9H16O2 — CID 71413940

IUPACtert-butyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-7(2)8(10)11-9(3,4)5/h6H,1-5H3
InChIKeyCRCUKQIZDDXNBM-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.29
Rot. Bonds1

About tert-butyl 2-methylbut-2-enoate

tert-butyl 2-methylbut-2-enoate (PubChem CID 71413940) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is tert-butyl 2-methylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-methylbut-2-enoate
PubChem CID71413940
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametert-butyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-7(2)8(10)11-9(3,4)5/h6H,1-5H3
InChIKeyCRCUKQIZDDXNBM-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylbut-2-enoate?
The IUPAC name of tert-butyl 2-methylbut-2-enoate (CID 71413940) is tert-butyl 2-methylbut-2-enoate.
What is the SMILES notation for tert-butyl 2-methylbut-2-enoate?
The canonical SMILES for tert-butyl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylbut-2-enoate?
The InChIKey is CRCUKQIZDDXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-7(2)8(10)11-9(3,4)5/h6H,1-5H3.
What are the key properties of tert-butyl 2-methylbut-2-enoate?
tert-butyl 2-methylbut-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylbut-2-enoate is sourced from PubChem (CID 71413940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).