tert-butyl (E)-hept-2-enoate

C11H20O2 — CID 15636290

IUPACtert-butyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h8-9H,5-7H2,1-4H3/b9-8+
InChIKeyXLGVILSEPNPWLX-CMDGGOBGSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl (E)-hept-2-enoate

tert-butyl (E)-hept-2-enoate (PubChem CID 15636290) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is tert-butyl (E)-hept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-hept-2-enoate
PubChem CID15636290
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametert-butyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h8-9H,5-7H2,1-4H3/b9-8+
InChIKeyXLGVILSEPNPWLX-CMDGGOBGSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-hept-2-enoate?
The IUPAC name of tert-butyl (E)-hept-2-enoate (CID 15636290) is tert-butyl (E)-hept-2-enoate.
What is the SMILES notation for tert-butyl (E)-hept-2-enoate?
The canonical SMILES for tert-butyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-hept-2-enoate?
The InChIKey is XLGVILSEPNPWLX-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h8-9H,5-7H2,1-4H3/b9-8+.
What are the key properties of tert-butyl (E)-hept-2-enoate?
tert-butyl (E)-hept-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-hept-2-enoate is sourced from PubChem (CID 15636290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).