3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene

C13H19FO2 — CID 163883846

IUPAC3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene
SMILESCOC1C=CC(OC2CC=CC(F)C2)CC1
InChIInChI=1S/C13H19FO2/c1-15-11-5-7-12(8-6-11)16-13-4-2-3-10(14)9-13/h2-3,5,7,10-13H,4,6,8-9H2,1H3
InChIKeyPVPVFGQYKVSWPS-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.79
Rot. Bonds3

About 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene

3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene (PubChem CID 163883846) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene.

Molecular Properties

Compound Name3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene
PubChem CID163883846
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene
SMILESCOC1C=CC(OC2CC=CC(F)C2)CC1
InChIInChI=1S/C13H19FO2/c1-15-11-5-7-12(8-6-11)16-13-4-2-3-10(14)9-13/h2-3,5,7,10-13H,4,6,8-9H2,1H3
InChIKeyPVPVFGQYKVSWPS-UHFFFAOYSA-N
XLogP2.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene?
The IUPAC name of 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene (CID 163883846) is 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene.
What is the SMILES notation for 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene?
The canonical SMILES for 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene is COC1C=CC(OC2CC=CC(F)C2)CC1.
What is the InChIKey of 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene?
The InChIKey is PVPVFGQYKVSWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-15-11-5-7-12(8-6-11)16-13-4-2-3-10(14)9-13/h2-3,5,7,10-13H,4,6,8-9H2,1H3.
What are the key properties of 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene?
3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene has a molecular weight of 226.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methoxycyclohex-2-en-1-yl)oxycyclohexene is sourced from PubChem (CID 163883846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).