4-fluoro-2-heptyl-2H-pyran

C12H19FO — CID 139618246

IUPAC4-fluoro-2-heptyl-2H-pyran
SMILESCCCCCCCC1C=C(F)C=CO1
InChIInChI=1S/C12H19FO/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-10,12H,2-7H2,1H3
InChIKeyHNLRHGHNKCAGIV-UHFFFAOYSA-N
MW198.28 g/mol
LogP4.11
Rot. Bonds6

About 4-fluoro-2-heptyl-2H-pyran

4-fluoro-2-heptyl-2H-pyran (PubChem CID 139618246) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 4-fluoro-2-heptyl-2H-pyran.

Molecular Properties

Compound Name4-fluoro-2-heptyl-2H-pyran
PubChem CID139618246
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name4-fluoro-2-heptyl-2H-pyran
SMILESCCCCCCCC1C=C(F)C=CO1
InChIInChI=1S/C12H19FO/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-10,12H,2-7H2,1H3
InChIKeyHNLRHGHNKCAGIV-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-heptyl-2H-pyran?
The IUPAC name of 4-fluoro-2-heptyl-2H-pyran (CID 139618246) is 4-fluoro-2-heptyl-2H-pyran.
What is the SMILES notation for 4-fluoro-2-heptyl-2H-pyran?
The canonical SMILES for 4-fluoro-2-heptyl-2H-pyran is CCCCCCCC1C=C(F)C=CO1.
What is the InChIKey of 4-fluoro-2-heptyl-2H-pyran?
The InChIKey is HNLRHGHNKCAGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-10,12H,2-7H2,1H3.
What are the key properties of 4-fluoro-2-heptyl-2H-pyran?
4-fluoro-2-heptyl-2H-pyran has a molecular weight of 198.28 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-heptyl-2H-pyran is sourced from PubChem (CID 139618246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).