ethyl (2E)-5,5-dimethylocta-2,7-dienoate

C12H20O2 — CID 121010205

IUPACethyl (2E)-5,5-dimethylocta-2,7-dienoate
SMILESC=CCC(C)(C)C/C=C/C(=O)OCC
InChIInChI=1S/C12H20O2/c1-5-9-12(3,4)10-7-8-11(13)14-6-2/h5,7-8H,1,6,9-10H2,2-4H3/b8-7+
InChIKeySSAZZAOUPARYQU-BQYQJAHWSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds6

About ethyl (2E)-5,5-dimethylocta-2,7-dienoate

ethyl (2E)-5,5-dimethylocta-2,7-dienoate (PubChem CID 121010205) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl (2E)-5,5-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E)-5,5-dimethylocta-2,7-dienoate
PubChem CID121010205
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl (2E)-5,5-dimethylocta-2,7-dienoate
SMILESC=CCC(C)(C)C/C=C/C(=O)OCC
InChIInChI=1S/C12H20O2/c1-5-9-12(3,4)10-7-8-11(13)14-6-2/h5,7-8H,1,6,9-10H2,2-4H3/b8-7+
InChIKeySSAZZAOUPARYQU-BQYQJAHWSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (2E)-5,5-dimethylocta-2,7-dienoate?
The IUPAC name of ethyl (2E)-5,5-dimethylocta-2,7-dienoate (CID 121010205) is ethyl (2E)-5,5-dimethylocta-2,7-dienoate.
What is the SMILES notation for ethyl (2E)-5,5-dimethylocta-2,7-dienoate?
The canonical SMILES for ethyl (2E)-5,5-dimethylocta-2,7-dienoate is C=CCC(C)(C)C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-5,5-dimethylocta-2,7-dienoate?
The InChIKey is SSAZZAOUPARYQU-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-9-12(3,4)10-7-8-11(13)14-6-2/h5,7-8H,1,6,9-10H2,2-4H3/b8-7+.
What are the key properties of ethyl (2E)-5,5-dimethylocta-2,7-dienoate?
ethyl (2E)-5,5-dimethylocta-2,7-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5,5-dimethylocta-2,7-dienoate is sourced from PubChem (CID 121010205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).