2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol

C21H37F3O4 — CID 142810205

IUPAC2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol
SMILESC=CC(F)(F)C(O)C1=CCC(C)O1.CC.CCO/C(=C(/C)CC)C(O)C(C)F
InChIInChI=1S/C10H19FO2.C9H12F2O2.C2H6/c1-5-7(3)10(13-6-2)9(12)8(4)11;1-3-9(10,11)8(12)7-5-4-6(2)13-7;1-2/h8-9,12H,5-6H2,1-4H3;3,5-6,8,12H,1,4H2,2H3;1-2H3/b10-7-;;
InChIKeyJJEZJVOYROMDGB-QISVCDMNSA-N
MW410.52 g/mol
LogP5.31
Rot. Bonds8

About 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol

2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol (PubChem CID 142810205) has the molecular formula C21H37F3O4 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol.

Molecular Properties

Compound Name2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol
PubChem CID142810205
Molecular FormulaC21H37F3O4
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Name2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol
SMILESC=CC(F)(F)C(O)C1=CCC(C)O1.CC.CCO/C(=C(/C)CC)C(O)C(C)F
InChIInChI=1S/C10H19FO2.C9H12F2O2.C2H6/c1-5-7(3)10(13-6-2)9(12)8(4)11;1-3-9(10,11)8(12)7-5-4-6(2)13-7;1-2/h8-9,12H,5-6H2,1-4H3;3,5-6,8,12H,1,4H2,2H3;1-2H3/b10-7-;;
InChIKeyJJEZJVOYROMDGB-QISVCDMNSA-N
XLogP5.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol?
The IUPAC name of 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol (CID 142810205) is 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol.
What is the SMILES notation for 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol?
The canonical SMILES for 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol is C=CC(F)(F)C(O)C1=CCC(C)O1.CC.CCO/C(=C(/C)CC)C(O)C(C)F.
What is the InChIKey of 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol?
The InChIKey is JJEZJVOYROMDGB-QISVCDMNSA-N. The full InChI is InChI=1S/C10H19FO2.C9H12F2O2.C2H6/c1-5-7(3)10(13-6-2)9(12)8(4)11;1-3-9(10,11)8(12)7-5-4-6(2)13-7;1-2/h8-9,12H,5-6H2,1-4H3;3,5-6,8,12H,1,4H2,2H3;1-2H3/b10-7-;;.
What are the key properties of 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol?
2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol has a molecular weight of 410.52 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)but-3-en-1-ol;ethane;(Z)-4-ethoxy-2-fluoro-5-methylhept-4-en-3-ol is sourced from PubChem (CID 142810205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).