ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate

C14H24O2 — CID 6436716

IUPACethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(\CC)C(C)CC=C(C)C
InChIInChI=1S/C14H24O2/c1-6-13(10-14(15)16-7-2)12(5)9-8-11(3)4/h8,10,12H,6-7,9H2,1-5H3/b13-10+
InChIKeyNZYDJUTXGIGUQA-JLHYYAGUSA-N
MW224.34 g/mol
LogP3.88
Rot. Bonds6

About ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate

ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate (PubChem CID 6436716) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate
PubChem CID6436716
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(\CC)C(C)CC=C(C)C
InChIInChI=1S/C14H24O2/c1-6-13(10-14(15)16-7-2)12(5)9-8-11(3)4/h8,10,12H,6-7,9H2,1-5H3/b13-10+
InChIKeyNZYDJUTXGIGUQA-JLHYYAGUSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.88
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)-3-ethyl-4,7-dimethylocta-2,6-dienoate?
The IUPAC name of ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate (CID 6436716) is ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate is CCOC(=O)/C=C(\CC)C(C)CC=C(C)C.
What is the InChIKey of ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate?
The InChIKey is NZYDJUTXGIGUQA-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-13(10-14(15)16-7-2)12(5)9-8-11(3)4/h8,10,12H,6-7,9H2,1-5H3/b13-10+.
What are the key properties of ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate?
ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate has a molecular weight of 224.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-ethyl-4,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 6436716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).