4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene

C12H21FO — CID 168880982

IUPAC4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene
SMILESCCC(F)CC1(COC)CC=CCC1
InChIInChI=1S/C12H21FO/c1-3-11(13)9-12(10-14-2)7-5-4-6-8-12/h4-5,11H,3,6-10H2,1-2H3
InChIKeyHOUWRYXRESGXKD-UHFFFAOYSA-N
MW200.30 g/mol
LogP3.50
Rot. Bonds5

About 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene

4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene (PubChem CID 168880982) has the molecular formula C12H21FO and a molecular weight of 200.30 g/mol. Its IUPAC name is 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene.

Molecular Properties

Compound Name4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene
PubChem CID168880982
Molecular FormulaC12H21FO
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene
SMILESCCC(F)CC1(COC)CC=CCC1
InChIInChI=1S/C12H21FO/c1-3-11(13)9-12(10-14-2)7-5-4-6-8-12/h4-5,11H,3,6-10H2,1-2H3
InChIKeyHOUWRYXRESGXKD-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene?
The IUPAC name of 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene (CID 168880982) is 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene.
What is the SMILES notation for 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene?
The canonical SMILES for 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene is CCC(F)CC1(COC)CC=CCC1.
What is the InChIKey of 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene?
The InChIKey is HOUWRYXRESGXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO/c1-3-11(13)9-12(10-14-2)7-5-4-6-8-12/h4-5,11H,3,6-10H2,1-2H3.
What are the key properties of 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene?
4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene has a molecular weight of 200.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorobutyl)-4-(methoxymethyl)cyclohexene is sourced from PubChem (CID 168880982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).