tert-butyl 4-cyclopropylbut-2-enoate

C11H18O2 — CID 123552835

IUPACtert-butyl 4-cyclopropylbut-2-enoate
SMILESCC(C)(C)OC(=O)C=CCC1CC1
InChIInChI=1S/C11H18O2/c1-11(2,3)13-10(12)6-4-5-9-7-8-9/h4,6,9H,5,7-8H2,1-3H3
InChIKeyFXKPHNVCDDSNKF-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl 4-cyclopropylbut-2-enoate

tert-butyl 4-cyclopropylbut-2-enoate (PubChem CID 123552835) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is tert-butyl 4-cyclopropylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-cyclopropylbut-2-enoate
PubChem CID123552835
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametert-butyl 4-cyclopropylbut-2-enoate
SMILESCC(C)(C)OC(=O)C=CCC1CC1
InChIInChI=1S/C11H18O2/c1-11(2,3)13-10(12)6-4-5-9-7-8-9/h4,6,9H,5,7-8H2,1-3H3
InChIKeyFXKPHNVCDDSNKF-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
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 4-cyclopropylbut-2-enoate?
The IUPAC name of tert-butyl 4-cyclopropylbut-2-enoate (CID 123552835) is tert-butyl 4-cyclopropylbut-2-enoate.
What is the SMILES notation for tert-butyl 4-cyclopropylbut-2-enoate?
The canonical SMILES for tert-butyl 4-cyclopropylbut-2-enoate is CC(C)(C)OC(=O)C=CCC1CC1.
What is the InChIKey of tert-butyl 4-cyclopropylbut-2-enoate?
The InChIKey is FXKPHNVCDDSNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2,3)13-10(12)6-4-5-9-7-8-9/h4,6,9H,5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-cyclopropylbut-2-enoate?
tert-butyl 4-cyclopropylbut-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclopropylbut-2-enoate is sourced from PubChem (CID 123552835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).