5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene

C16H21FO3 — CID 150277167

IUPAC5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene
SMILESCOC1(OC(C)OC2(F)C=CC=CC2)C=CC=CC1C
InChIInChI=1S/C16H21FO3/c1-13-9-5-8-12-16(13,18-3)20-14(2)19-15(17)10-6-4-7-11-15/h4-10,12-14H,11H2,1-3H3
InChIKeyGEURSRMASIGHMX-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.65
Rot. Bonds5

About 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene

5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene (PubChem CID 150277167) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene
PubChem CID150277167
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene
SMILESCOC1(OC(C)OC2(F)C=CC=CC2)C=CC=CC1C
InChIInChI=1S/C16H21FO3/c1-13-9-5-8-12-16(13,18-3)20-14(2)19-15(17)10-6-4-7-11-15/h4-10,12-14H,11H2,1-3H3
InChIKeyGEURSRMASIGHMX-UHFFFAOYSA-N
XLogP3.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 54570193
5-Ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56619787
5-Ethyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56636263
(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-15-(1-propoxyethoxy)pentadeca-1,3,7,11-tetraene
CID 143772457
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-15-(1-propoxyethoxy)pentadeca-1,3,7,11-tetraene
CID 143772618
(3Z,7Z,11Z)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
CID 143773030
(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-15-(1-propoxyethoxy)pentadeca-1,3,7,11-tetraene
CID 143773053
(3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
CID 143773161
(3Z,7Z,11E)-2-but-3-enoxy-15-(1-butoxyethoxy)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
CID 143773286
5-Fluoro-6-methyl-5-[1-(1-methylcyclohexa-2,4-dien-1-yl)oxyethoxy]cyclohexa-1,3-diene
CID 150010465
(2S)-2-[(1E,3Z,5R,7E)-3-ethyl-5,9-dimethyldeca-1,3,7,9-tetraenyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
CID 134982294
5-[1-[(3Z,5Z)-3-ethenylhepta-3,5-dienoxy]ethoxy]cyclohexa-1,3-diene
CID 88581597

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene?
The IUPAC name of 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene (CID 150277167) is 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene is COC1(OC(C)OC2(F)C=CC=CC2)C=CC=CC1C.
What is the InChIKey of 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene?
The InChIKey is GEURSRMASIGHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-13-9-5-8-12-16(13,18-3)20-14(2)19-15(17)10-6-4-7-11-15/h4-10,12-14H,11H2,1-3H3.
What are the key properties of 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene?
5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene has a molecular weight of 280.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-fluorocyclohexa-2,4-dien-1-yl)oxyethoxy]-5-methoxy-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 150277167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).