5-fluoro-1-heptoxycyclohexa-1,3-diene

C13H21FO — CID 173042962

IUPAC5-fluoro-1-heptoxycyclohexa-1,3-diene
SMILESCCCCCCCOC1=CC=CC(F)C1
InChIInChI=1S/C13H21FO/c1-2-3-4-5-6-10-15-13-9-7-8-12(14)11-13/h7-9,12H,2-6,10-11H2,1H3
InChIKeyXQFJJXFMVWFBRJ-UHFFFAOYSA-N
MW212.31 g/mol
LogP4.16
Rot. Bonds7

About 5-fluoro-1-heptoxycyclohexa-1,3-diene

5-fluoro-1-heptoxycyclohexa-1,3-diene (PubChem CID 173042962) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is 5-fluoro-1-heptoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-1-heptoxycyclohexa-1,3-diene
PubChem CID173042962
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name5-fluoro-1-heptoxycyclohexa-1,3-diene
SMILESCCCCCCCOC1=CC=CC(F)C1
InChIInChI=1S/C13H21FO/c1-2-3-4-5-6-10-15-13-9-7-8-12(14)11-13/h7-9,12H,2-6,10-11H2,1H3
InChIKeyXQFJJXFMVWFBRJ-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.16
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 5-fluoro-1-heptoxycyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-1-heptoxycyclohexa-1,3-diene (CID 173042962) is 5-fluoro-1-heptoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-1-heptoxycyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-1-heptoxycyclohexa-1,3-diene is CCCCCCCOC1=CC=CC(F)C1.
What is the InChIKey of 5-fluoro-1-heptoxycyclohexa-1,3-diene?
The InChIKey is XQFJJXFMVWFBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO/c1-2-3-4-5-6-10-15-13-9-7-8-12(14)11-13/h7-9,12H,2-6,10-11H2,1H3.
What are the key properties of 5-fluoro-1-heptoxycyclohexa-1,3-diene?
5-fluoro-1-heptoxycyclohexa-1,3-diene has a molecular weight of 212.31 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-heptoxycyclohexa-1,3-diene is sourced from PubChem (CID 173042962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).