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

C12H22O2 — CID 11229387

IUPACtert-butyl (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/b10-9+
InChIKeyNZHMSRWEDCYVCB-MDZDMXLPSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds5

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

tert-butyl (E)-oct-2-enoate (PubChem CID 11229387) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is tert-butyl (E)-oct-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-oct-2-enoate
PubChem CID11229387
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametert-butyl (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/b10-9+
InChIKeyNZHMSRWEDCYVCB-MDZDMXLPSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
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)-oct-2-enoate?
The IUPAC name of tert-butyl (E)-oct-2-enoate (CID 11229387) is tert-butyl (E)-oct-2-enoate.
What is the SMILES notation for tert-butyl (E)-oct-2-enoate?
The canonical SMILES for tert-butyl (E)-oct-2-enoate is CCCCC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-oct-2-enoate?
The InChIKey is NZHMSRWEDCYVCB-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3/b10-9+.
What are the key properties of tert-butyl (E)-oct-2-enoate?
tert-butyl (E)-oct-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-oct-2-enoate is sourced from PubChem (CID 11229387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).