2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane

C20H29FO2 — CID 135303211

IUPAC2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CC=C(C3C=CC(F)=C(C)C3)CC2)OC1
InChIInChI=1S/C20H29FO2/c1-3-4-15-12-22-20(23-13-15)17-7-5-16(6-8-17)18-9-10-19(21)14(2)11-18/h5,9-10,15,17-18,20H,3-4,6-8,11-13H2,1-2H3
InChIKeyYISVITZVOQJVNL-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.32
Rot. Bonds4

About 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane

2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane (PubChem CID 135303211) has the molecular formula C20H29FO2 and a molecular weight of 320.45 g/mol. Its IUPAC name is 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane
PubChem CID135303211
Molecular FormulaC20H29FO2
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CC=C(C3C=CC(F)=C(C)C3)CC2)OC1
InChIInChI=1S/C20H29FO2/c1-3-4-15-12-22-20(23-13-15)17-7-5-16(6-8-17)18-9-10-19(21)14(2)11-18/h5,9-10,15,17-18,20H,3-4,6-8,11-13H2,1-2H3
InChIKeyYISVITZVOQJVNL-UHFFFAOYSA-N
XLogP5.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane (CID 135303211) is 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane is CCCC1COC(C2CC=C(C3C=CC(F)=C(C)C3)CC2)OC1.
What is the InChIKey of 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane?
The InChIKey is YISVITZVOQJVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO2/c1-3-4-15-12-22-20(23-13-15)17-7-5-16(6-8-17)18-9-10-19(21)14(2)11-18/h5,9-10,15,17-18,20H,3-4,6-8,11-13H2,1-2H3.
What are the key properties of 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane?
2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane has a molecular weight of 320.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 135303211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).