2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene

C13H21FO — CID 144971681

IUPAC2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene
SMILESCCCCCOC1C=CC(CC)=CC1F
InChIInChI=1S/C13H21FO/c1-3-5-6-9-15-13-8-7-11(4-2)10-12(13)14/h7-8,10,12-13H,3-6,9H2,1-2H3
InChIKeyFACXHOUXAKJIBV-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.81
Rot. Bonds6

About 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene

2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene (PubChem CID 144971681) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene
PubChem CID144971681
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene
SMILESCCCCCOC1C=CC(CC)=CC1F
InChIInChI=1S/C13H21FO/c1-3-5-6-9-15-13-8-7-11(4-2)10-12(13)14/h7-8,10,12-13H,3-6,9H2,1-2H3
InChIKeyFACXHOUXAKJIBV-UHFFFAOYSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.81
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 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene?
The IUPAC name of 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene (CID 144971681) is 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene?
The canonical SMILES for 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene is CCCCCOC1C=CC(CC)=CC1F.
What is the InChIKey of 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene?
The InChIKey is FACXHOUXAKJIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO/c1-3-5-6-9-15-13-8-7-11(4-2)10-12(13)14/h7-8,10,12-13H,3-6,9H2,1-2H3.
What are the key properties of 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene?
2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene has a molecular weight of 212.31 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene is sourced from PubChem (CID 144971681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).