1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol

C11H18F2O3 — CID 54169745

IUPAC1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)C(O)C1COC(C)C(CC)O1
InChIInChI=1S/C11H18F2O3/c1-4-8-7(3)15-6-9(16-8)10(14)11(12,13)5-2/h5,7-10,14H,2,4,6H2,1,3H3
InChIKeyOUEFEVDWYAGZLT-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.75
Rot. Bonds4

About 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol

1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol (PubChem CID 54169745) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol.

Molecular Properties

Compound Name1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol
PubChem CID54169745
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Name1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol
SMILESC=CC(F)(F)C(O)C1COC(C)C(CC)O1
InChIInChI=1S/C11H18F2O3/c1-4-8-7(3)15-6-9(16-8)10(14)11(12,13)5-2/h5,7-10,14H,2,4,6H2,1,3H3
InChIKeyOUEFEVDWYAGZLT-UHFFFAOYSA-N
XLogP1.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol?
The IUPAC name of 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol (CID 54169745) is 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol.
What is the SMILES notation for 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol?
The canonical SMILES for 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol is C=CC(F)(F)C(O)C1COC(C)C(CC)O1.
What is the InChIKey of 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol?
The InChIKey is OUEFEVDWYAGZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-4-8-7(3)15-6-9(16-8)10(14)11(12,13)5-2/h5,7-10,14H,2,4,6H2,1,3H3.
What are the key properties of 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol?
1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol has a molecular weight of 236.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-5-methyl-1,4-dioxan-2-yl)-2,2-difluorobut-3-en-1-ol is sourced from PubChem (CID 54169745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).