(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene

C22H37FO — CID 118018309

IUPAC(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene
SMILESCCCC(C)C1=C[C@H](CCC)C(C2=CC[C@H](F)CC2)[C@H](OCC)C1
InChIInChI=1S/C22H37FO/c1-5-8-16(4)19-14-18(9-6-2)22(21(15-19)24-7-3)17-10-12-20(23)13-11-17/h10,14,16,18,20-22H,5-9,11-13,15H2,1-4H3/t16?,18-,20-,21+,22?/m0/s1
InChIKeyNRUGFVGHAACIQJ-UDSQOYHMSA-N
MW336.54 g/mol
LogP6.64
Rot. Bonds8

About (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene

(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene (PubChem CID 118018309) has the molecular formula C22H37FO and a molecular weight of 336.54 g/mol. Its IUPAC name is (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene.

Molecular Properties

Compound Name(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene
PubChem CID118018309
Molecular FormulaC22H37FO
Molecular Weight336.54 g/mol
Exact Mass336.28
IUPAC Name(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene
SMILESCCCC(C)C1=C[C@H](CCC)C(C2=CC[C@H](F)CC2)[C@H](OCC)C1
InChIInChI=1S/C22H37FO/c1-5-8-16(4)19-14-18(9-6-2)22(21(15-19)24-7-3)17-10-12-20(23)13-11-17/h10,14,16,18,20-22H,5-9,11-13,15H2,1-4H3/t16?,18-,20-,21+,22?/m0/s1
InChIKeyNRUGFVGHAACIQJ-UDSQOYHMSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.64
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 (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene?
The IUPAC name of (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene (CID 118018309) is (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene.
What is the SMILES notation for (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene?
The canonical SMILES for (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene is CCCC(C)C1=C[C@H](CCC)C(C2=CC[C@H](F)CC2)[C@H](OCC)C1.
What is the InChIKey of (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene?
The InChIKey is NRUGFVGHAACIQJ-UDSQOYHMSA-N. The full InChI is InChI=1S/C22H37FO/c1-5-8-16(4)19-14-18(9-6-2)22(21(15-19)24-7-3)17-10-12-20(23)13-11-17/h10,14,16,18,20-22H,5-9,11-13,15H2,1-4H3/t16?,18-,20-,21+,22?/m0/s1.
What are the key properties of (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene?
(3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene has a molecular weight of 336.54 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-1-pentan-2-yl-3-propylcyclohexene is sourced from PubChem (CID 118018309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).