6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde

C13H19FO5 — CID 89260782

IUPAC6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCOCCOCCOC1=C(OC)C=C(C=O)C(F)C1
InChIInChI=1S/C13H19FO5/c1-16-3-4-18-5-6-19-13-8-11(14)10(9-15)7-12(13)17-2/h7,9,11H,3-6,8H2,1-2H3
InChIKeyRVJBKTDQCHBBJB-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.39
Rot. Bonds9

About 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde

6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 89260782) has the molecular formula C13H19FO5 and a molecular weight of 274.29 g/mol. Its IUPAC name is 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID89260782
Molecular FormulaC13H19FO5
Molecular Weight274.29 g/mol
Exact Mass274.12
IUPAC Name6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCOCCOCCOC1=C(OC)C=C(C=O)C(F)C1
InChIInChI=1S/C13H19FO5/c1-16-3-4-18-5-6-19-13-8-11(14)10(9-15)7-12(13)17-2/h7,9,11H,3-6,8H2,1-2H3
InChIKeyRVJBKTDQCHBBJB-UHFFFAOYSA-N
XLogP1.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde (CID 89260782) is 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde is COCCOCCOC1=C(OC)C=C(C=O)C(F)C1.
What is the InChIKey of 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is RVJBKTDQCHBBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO5/c1-16-3-4-18-5-6-19-13-8-11(14)10(9-15)7-12(13)17-2/h7,9,11H,3-6,8H2,1-2H3.
What are the key properties of 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde?
6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 274.29 g/mol, XLogP of 1.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 89260782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).