5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran

C12H17FO — CID 89247369

IUPAC5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran
SMILESC=C(C)/C(F)=C\C1=C(C)OCC(C)C1
InChIInChI=1S/C12H17FO/c1-8(2)12(13)6-11-5-9(3)7-14-10(11)4/h6,9H,1,5,7H2,2-4H3/b12-6+
InChIKeyFHAGRYLVACMIMA-WUXMJOGZSA-N
MW196.26 g/mol
LogP3.75
Rot. Bonds2

About 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran

5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran (PubChem CID 89247369) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran
PubChem CID89247369
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran
SMILESC=C(C)/C(F)=C\C1=C(C)OCC(C)C1
InChIInChI=1S/C12H17FO/c1-8(2)12(13)6-11-5-9(3)7-14-10(11)4/h6,9H,1,5,7H2,2-4H3/b12-6+
InChIKeyFHAGRYLVACMIMA-WUXMJOGZSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran?
The IUPAC name of 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran (CID 89247369) is 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran is C=C(C)/C(F)=C\C1=C(C)OCC(C)C1.
What is the InChIKey of 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran?
The InChIKey is FHAGRYLVACMIMA-WUXMJOGZSA-N. The full InChI is InChI=1S/C12H17FO/c1-8(2)12(13)6-11-5-9(3)7-14-10(11)4/h6,9H,1,5,7H2,2-4H3/b12-6+.
What are the key properties of 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran?
5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran has a molecular weight of 196.26 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 89247369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).