5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one

C14H17FO3 — CID 123414118

IUPAC5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one
SMILESCC1(C)OCC(CC2=CCC=C(F)C=C2)C(=O)O1
InChIInChI=1S/C14H17FO3/c1-14(2)17-9-11(13(16)18-14)8-10-4-3-5-12(15)7-6-10/h4-7,11H,3,8-9H2,1-2H3
InChIKeyLYWWHBFSZMMKSJ-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.04
Rot. Bonds2

About 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one

5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one (PubChem CID 123414118) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one
PubChem CID123414118
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one
SMILESCC1(C)OCC(CC2=CCC=C(F)C=C2)C(=O)O1
InChIInChI=1S/C14H17FO3/c1-14(2)17-9-11(13(16)18-14)8-10-4-3-5-12(15)7-6-10/h4-7,11H,3,8-9H2,1-2H3
InChIKeyLYWWHBFSZMMKSJ-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one?
The IUPAC name of 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one (CID 123414118) is 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one.
What is the SMILES notation for 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one?
The canonical SMILES for 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one is CC1(C)OCC(CC2=CCC=C(F)C=C2)C(=O)O1.
What is the InChIKey of 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one?
The InChIKey is LYWWHBFSZMMKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-14(2)17-9-11(13(16)18-14)8-10-4-3-5-12(15)7-6-10/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one?
5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one has a molecular weight of 252.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one is sourced from PubChem (CID 123414118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).