5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran

C12H19FO — CID 89247337

IUPAC5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran
SMILESC=C(C)C(F)CC1=C(C)OCC(C)C1
InChIInChI=1S/C12H19FO/c1-8(2)12(13)6-11-5-9(3)7-14-10(11)4/h9,12H,1,5-7H2,2-4H3
InChIKeyTWQPLGDZKCADQG-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.62
Rot. Bonds3

About 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran

5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran (PubChem CID 89247337) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran
PubChem CID89247337
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran
SMILESC=C(C)C(F)CC1=C(C)OCC(C)C1
InChIInChI=1S/C12H19FO/c1-8(2)12(13)6-11-5-9(3)7-14-10(11)4/h9,12H,1,5-7H2,2-4H3
InChIKeyTWQPLGDZKCADQG-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran?
The IUPAC name of 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran (CID 89247337) is 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran is C=C(C)C(F)CC1=C(C)OCC(C)C1.
What is the InChIKey of 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran?
The InChIKey is TWQPLGDZKCADQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-8(2)12(13)6-11-5-9(3)7-14-10(11)4/h9,12H,1,5-7H2,2-4H3.
What are the key properties of 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran?
5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran has a molecular weight of 198.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 89247337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).