tert-butyl (E)-6-acetyloxyhex-2-enoate

C12H20O4 — CID 21042187

IUPACtert-butyl (E)-6-acetyloxyhex-2-enoate
SMILESCC(=O)OCCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-10(13)15-9-7-5-6-8-11(14)16-12(2,3)4/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyVXIKSARSBCQMSG-SOFGYWHQSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl (E)-6-acetyloxyhex-2-enoate

tert-butyl (E)-6-acetyloxyhex-2-enoate (PubChem CID 21042187) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (E)-6-acetyloxyhex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-acetyloxyhex-2-enoate
PubChem CID21042187
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl (E)-6-acetyloxyhex-2-enoate
SMILESCC(=O)OCCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-10(13)15-9-7-5-6-8-11(14)16-12(2,3)4/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyVXIKSARSBCQMSG-SOFGYWHQSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-6-acetyloxyhex-2-enoate?
The IUPAC name of tert-butyl (E)-6-acetyloxyhex-2-enoate (CID 21042187) is tert-butyl (E)-6-acetyloxyhex-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-acetyloxyhex-2-enoate?
The canonical SMILES for tert-butyl (E)-6-acetyloxyhex-2-enoate is CC(=O)OCCC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-6-acetyloxyhex-2-enoate?
The InChIKey is VXIKSARSBCQMSG-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(13)15-9-7-5-6-8-11(14)16-12(2,3)4/h6,8H,5,7,9H2,1-4H3/b8-6+.
What are the key properties of tert-butyl (E)-6-acetyloxyhex-2-enoate?
tert-butyl (E)-6-acetyloxyhex-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-acetyloxyhex-2-enoate is sourced from PubChem (CID 21042187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).