Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate

C12H19FO2 — CID 129887580

IUPACethyl (2Z)-2-fluoro-3,7-dimethylocta-2,6-dienoate
SMILESCCOC(=O)/C(=C(\C)/CCC=C(C)C)/F
InChIInChI=1S/C12H19FO2/c1-5-15-12(14)11(13)10(4)8-6-7-9(2)3/h7H,5-6,8H2,1-4H3/b11-10-
InChIKeyCYIASPHYKAIWNY-KHPPLWFESA-N
MW214.28 g/mol
LogP4.10
Rot. Bonds6

About Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate

Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate (PubChem CID 129887580) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is ethyl (2Z)-2-fluoro-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound NameEthyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate
PubChem CID129887580
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Nameethyl (2Z)-2-fluoro-3,7-dimethylocta-2,6-dienoate
SMILESCCOC(=O)/C(=C(\C)/CCC=C(C)C)/F
InChIInChI=1S/C12H19FO2/c1-5-15-12(14)11(13)10(4)8-6-7-9(2)3/h7H,5-6,8H2,1-4H3/b11-10-
InChIKeyCYIASPHYKAIWNY-KHPPLWFESA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity273

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Geranyl propionate
CID 5355853
2-Heptenyl acetate, (2E)-
CID 5363203
Farnesyl acetate
CID 94403

Frequently Asked Questions

What is the IUPAC name of Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate (CID 129887580) is ethyl (2Z)-2-fluoro-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate is CCOC(=O)/C(=C(\C)/CCC=C(C)C)/F.
What is the InChIKey of Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate?
The InChIKey is CYIASPHYKAIWNY-KHPPLWFESA-N. The full InChI is InChI=1S/C12H19FO2/c1-5-15-12(14)11(13)10(4)8-6-7-9(2)3/h7H,5-6,8H2,1-4H3/b11-10-.
What are the key properties of Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate?
Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate has a molecular weight of 214.28 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 129887580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).