2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane

C22H37FO — CID 57319333

IUPAC2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(C3CC=C(F)CC3)OC2)CC1
InChIInChI=1S/C22H37FO/c1-2-3-4-5-17-6-8-18(9-7-17)20-12-15-22(24-16-20)19-10-13-21(23)14-11-19/h13,17-20,22H,2-12,14-16H2,1H3
InChIKeyJCCPVYWOLAZCNP-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.82
Rot. Bonds6

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

2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane (PubChem CID 57319333) has the molecular formula C22H37FO and a molecular weight of 336.54 g/mol. Its IUPAC name is 2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane.

Molecular Properties

Compound Name2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane
PubChem CID57319333
Molecular FormulaC22H37FO
Molecular Weight336.54 g/mol
Exact Mass336.28
IUPAC Name2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(C3CC=C(F)CC3)OC2)CC1
InChIInChI=1S/C22H37FO/c1-2-3-4-5-17-6-8-18(9-7-17)20-12-15-22(24-16-20)19-10-13-21(23)14-11-19/h13,17-20,22H,2-12,14-16H2,1H3
InChIKeyJCCPVYWOLAZCNP-UHFFFAOYSA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.82
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-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane?
The IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane (CID 57319333) is 2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane.
What is the SMILES notation for 2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane?
The canonical SMILES for 2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane is CCCCCC1CCC(C2CCC(C3CC=C(F)CC3)OC2)CC1.
What is the InChIKey of 2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane?
The InChIKey is JCCPVYWOLAZCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FO/c1-2-3-4-5-17-6-8-18(9-7-17)20-12-15-22(24-16-20)19-10-13-21(23)14-11-19/h13,17-20,22H,2-12,14-16H2,1H3.
What are the key properties of 2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane?
2-(4-fluorocyclohex-3-en-1-yl)-5-(4-pentylcyclohexyl)oxane has a molecular weight of 336.54 g/mol, XLogP of 6.82, 6 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-(4-pentylcyclohexyl)oxane is sourced from PubChem (CID 57319333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).