tert-butyl (2E)-hepta-2,6-dienoate

C11H18O2 — CID 10986921

IUPACtert-butyl (2E)-hepta-2,6-dienoate
SMILESC=CCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3/b9-8+
InChIKeyNJUNEGHLNBBBSH-CMDGGOBGSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl (2E)-hepta-2,6-dienoate

tert-butyl (2E)-hepta-2,6-dienoate (PubChem CID 10986921) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is tert-butyl (2E)-hepta-2,6-dienoate.

Molecular Properties

Compound Nametert-butyl (2E)-hepta-2,6-dienoate
PubChem CID10986921
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametert-butyl (2E)-hepta-2,6-dienoate
SMILESC=CCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3/b9-8+
InChIKeyNJUNEGHLNBBBSH-CMDGGOBGSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2E)-hepta-2,6-dienoate?
The IUPAC name of tert-butyl (2E)-hepta-2,6-dienoate (CID 10986921) is tert-butyl (2E)-hepta-2,6-dienoate.
What is the SMILES notation for tert-butyl (2E)-hepta-2,6-dienoate?
The canonical SMILES for tert-butyl (2E)-hepta-2,6-dienoate is C=CCC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E)-hepta-2,6-dienoate?
The InChIKey is NJUNEGHLNBBBSH-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5,8-9H,1,6-7H2,2-4H3/b9-8+.
What are the key properties of tert-butyl (2E)-hepta-2,6-dienoate?
tert-butyl (2E)-hepta-2,6-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-hepta-2,6-dienoate is sourced from PubChem (CID 10986921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).