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

C12H20O2 — CID 5317247

IUPACethyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+
InChIKeyZPKNTCZTABQJPS-PKNBQFBNSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds5

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

ethyl (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 5317247) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID5317247
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+
InChIKeyZPKNTCZTABQJPS-PKNBQFBNSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
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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Related Compounds

Geranyl Acetate
CID 1549026
Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Gefarnate
CID 5282182
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Ethyl trans-2-hexenoate
CID 5364778
Neryl propionate
CID 5365982

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of ethyl (2E)-3,7-dimethylocta-2,6-dienoate (CID 5317247) is ethyl (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-3,7-dimethylocta-2,6-dienoate is CCOC(=O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is ZPKNTCZTABQJPS-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+.
What are the key properties of ethyl (2E)-3,7-dimethylocta-2,6-dienoate?
ethyl (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 5317247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).