(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene

C20H33FO — CID 118018547

IUPAC(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
SMILESCCCC[C@H]1C[C@@H](CC)CC(OCC)=C1C1=CC[C@H](F)CC1
InChIInChI=1S/C20H33FO/c1-4-7-8-17-13-15(5-2)14-19(22-6-3)20(17)16-9-11-18(21)12-10-16/h9,15,17-18H,4-8,10-14H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyURKGFRXRMUOXGL-NJAFHUGGSA-N
MW308.48 g/mol
LogP6.35
Rot. Bonds7

About (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene

(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene (PubChem CID 118018547) has the molecular formula C20H33FO and a molecular weight of 308.48 g/mol. Its IUPAC name is (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene.

Molecular Properties

Compound Name(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
PubChem CID118018547
Molecular FormulaC20H33FO
Molecular Weight308.48 g/mol
Exact Mass308.25
IUPAC Name(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
SMILESCCCC[C@H]1C[C@@H](CC)CC(OCC)=C1C1=CC[C@H](F)CC1
InChIInChI=1S/C20H33FO/c1-4-7-8-17-13-15(5-2)14-19(22-6-3)20(17)16-9-11-18(21)12-10-16/h9,15,17-18H,4-8,10-14H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyURKGFRXRMUOXGL-NJAFHUGGSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.48
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene?
The IUPAC name of (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene (CID 118018547) is (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene.
What is the SMILES notation for (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene?
The canonical SMILES for (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene is CCCC[C@H]1C[C@@H](CC)CC(OCC)=C1C1=CC[C@H](F)CC1.
What is the InChIKey of (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene?
The InChIKey is URKGFRXRMUOXGL-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H33FO/c1-4-7-8-17-13-15(5-2)14-19(22-6-3)20(17)16-9-11-18(21)12-10-16/h9,15,17-18H,4-8,10-14H2,1-3H3/t15-,17+,18+/m1/s1.
What are the key properties of (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene?
(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene has a molecular weight of 308.48 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene is sourced from PubChem (CID 118018547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).