2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane

C16H27FO — CID 57249230

IUPAC2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane
SMILESCCCCCC1CCC(C2CC=C(F)CC2)OC1
InChIInChI=1S/C16H27FO/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(17)10-8-14/h9,13-14,16H,2-8,10-12H2,1H3
InChIKeyANDRJNLTDYDURJ-UHFFFAOYSA-N
MW254.39 g/mol
LogP5.02
Rot. Bonds5

About 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane

2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane (PubChem CID 57249230) has the molecular formula C16H27FO and a molecular weight of 254.39 g/mol. Its IUPAC name is 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane.

Molecular Properties

Compound Name2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane
PubChem CID57249230
Molecular FormulaC16H27FO
Molecular Weight254.39 g/mol
Exact Mass254.20
IUPAC Name2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane
SMILESCCCCCC1CCC(C2CC=C(F)CC2)OC1
InChIInChI=1S/C16H27FO/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(17)10-8-14/h9,13-14,16H,2-8,10-12H2,1H3
InChIKeyANDRJNLTDYDURJ-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.39
LogP ≤ 55.02
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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Related Compounds

6-Methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.3.1]non-6-ene
CID 2828531
14-Methyl-16-oxabicyclo[10.3.1]hexadec-12-ene
CID 18961697
1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene
CID 19695409
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 20599556
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 20599686
2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane
CID 20599715
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599892
5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 20599921
5-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]-2-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599950

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane?
The IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane (CID 57249230) is 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane.
What is the SMILES notation for 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane?
The canonical SMILES for 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane is CCCCCC1CCC(C2CC=C(F)CC2)OC1.
What is the InChIKey of 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane?
The InChIKey is ANDRJNLTDYDURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(17)10-8-14/h9,13-14,16H,2-8,10-12H2,1H3.
What are the key properties of 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane?
2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane has a molecular weight of 254.39 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohex-3-en-1-yl)-5-pentyloxane is sourced from PubChem (CID 57249230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).