(2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol

C11H18FNO4 — CID 176961637

IUPAC(2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol
SMILESCCC/C=C(C(\F)=C(/C)C(O)OCC)/[N+](=O)[O-]
InChIInChI=1S/C11H18FNO4/c1-4-6-7-9(13(15)16)10(12)8(3)11(14)17-5-2/h7,11,14H,4-6H2,1-3H3/b9-7+,10-8-
InChIKeyJZWAWYQWNMPZAC-ZWOQCJTASA-N
MW247.27 g/mol
LogP2.55
Rot. Bonds7

About (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol

(2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol (PubChem CID 176961637) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol.

Molecular Properties

Compound Name(2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol
PubChem CID176961637
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name(2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol
SMILESCCC/C=C(C(\F)=C(/C)C(O)OCC)/[N+](=O)[O-]
InChIInChI=1S/C11H18FNO4/c1-4-6-7-9(13(15)16)10(12)8(3)11(14)17-5-2/h7,11,14H,4-6H2,1-3H3/b9-7+,10-8-
InChIKeyJZWAWYQWNMPZAC-ZWOQCJTASA-N
XLogP2.55
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol?
The IUPAC name of (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol (CID 176961637) is (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol.
What is the SMILES notation for (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol?
The canonical SMILES for (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol is CCC/C=C(C(\F)=C(/C)C(O)OCC)/[N+](=O)[O-].
What is the InChIKey of (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol?
The InChIKey is JZWAWYQWNMPZAC-ZWOQCJTASA-N. The full InChI is InChI=1S/C11H18FNO4/c1-4-6-7-9(13(15)16)10(12)8(3)11(14)17-5-2/h7,11,14H,4-6H2,1-3H3/b9-7+,10-8-.
What are the key properties of (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol?
(2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol has a molecular weight of 247.27 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-ethoxy-3-fluoro-2-methyl-4-nitroocta-2,4-dien-1-ol is sourced from PubChem (CID 176961637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).