1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane

C12H18F2O3 — CID 156843211

IUPAC1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane
SMILESC=C(O)C1=C(C(=C)O)C(C)C(F)(F)CO1.CC
InChIInChI=1S/C10H12F2O3.C2H6/c1-5-8(6(2)13)9(7(3)14)15-4-10(5,11)12;1-2/h5,13-14H,2-4H2,1H3;1-2H3
InChIKeyJLQYZNICQILGPL-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.71
Rot. Bonds2

About 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane

1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane (PubChem CID 156843211) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane.

Molecular Properties

Compound Name1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane
PubChem CID156843211
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Name1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane
SMILESC=C(O)C1=C(C(=C)O)C(C)C(F)(F)CO1.CC
InChIInChI=1S/C10H12F2O3.C2H6/c1-5-8(6(2)13)9(7(3)14)15-4-10(5,11)12;1-2/h5,13-14H,2-4H2,1H3;1-2H3
InChIKeyJLQYZNICQILGPL-UHFFFAOYSA-N
XLogP3.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[5-(1-Chloroethenyl)-3,3-difluoro-4-methyl-2,4-dihydropyran-6-yl]ethenol;ethane
CID 156843450
1-[3,3-Difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane
CID 156843567
1-(3,3-Difluoro-4-methyl-5-prop-1-en-2-yl-2,4-dihydropyran-6-yl)ethenol;ethane
CID 156843703
1-(5-Ethenyl-3,3-difluoro-4-methyl-2,4-dihydropyran-6-yl)ethenol
CID 156843763
1-[3,3-Difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol
CID 156843212
1-[5-(1-Chloroethenyl)-3,3-difluoro-4-methyl-2,4-dihydropyran-6-yl]ethenol
CID 156843451
1-[3,3-Difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol
CID 156843568
1-(3,3-Difluoro-4-methyl-5-prop-1-en-2-yl-2,4-dihydropyran-6-yl)ethenol
CID 156843704

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane?
The IUPAC name of 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane (CID 156843211) is 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane.
What is the SMILES notation for 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane?
The canonical SMILES for 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane is C=C(O)C1=C(C(=C)O)C(C)C(F)(F)CO1.CC.
What is the InChIKey of 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane?
The InChIKey is JLQYZNICQILGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3.C2H6/c1-5-8(6(2)13)9(7(3)14)15-4-10(5,11)12;1-2/h5,13-14H,2-4H2,1H3;1-2H3.
What are the key properties of 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane?
1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane has a molecular weight of 248.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane is sourced from PubChem (CID 156843211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).