tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate

C14H24O4 — CID 135011289

IUPACtert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate
SMILESCCC1(CC/C=C/C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C14H24O4/c1-5-14(16-10-11-17-14)9-7-6-8-12(15)18-13(2,3)4/h6,8H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyCIKPPLDGXOWZTE-SOFGYWHQSA-N
MW256.34 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate

tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate (PubChem CID 135011289) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate
PubChem CID135011289
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate
SMILESCCC1(CC/C=C/C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C14H24O4/c1-5-14(16-10-11-17-14)9-7-6-8-12(15)18-13(2,3)4/h6,8H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyCIKPPLDGXOWZTE-SOFGYWHQSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate (CID 135011289) is tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate is CCC1(CC/C=C/C(=O)OC(C)(C)C)OCCO1.
What is the InChIKey of tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate?
The InChIKey is CIKPPLDGXOWZTE-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-14(16-10-11-17-14)9-7-6-8-12(15)18-13(2,3)4/h6,8H,5,7,9-11H2,1-4H3/b8-6+.
What are the key properties of tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate?
tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-(2-ethyl-1,3-dioxolan-2-yl)pent-2-enoate is sourced from PubChem (CID 135011289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).