6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene

C26H31F3 — CID 22383125

IUPAC6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene
SMILESC=CCCc1cc(F)c2c(F)c(C3CCC4CC(CC)CCC4C3)c(F)cc2c1
InChIInChI=1S/C26H31F3/c1-3-5-6-17-12-21-15-23(28)24(26(29)25(21)22(27)13-17)20-10-9-18-11-16(4-2)7-8-19(18)14-20/h3,12-13,15-16,18-20H,1,4-11,14H2,2H3
InChIKeyOJIFGYKNHMQUDT-UHFFFAOYSA-N
MW400.53 g/mol
LogP8.09
Rot. Bonds5

About 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene

6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene (PubChem CID 22383125) has the molecular formula C26H31F3 and a molecular weight of 400.53 g/mol. Its IUPAC name is 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene.

Molecular Properties

Compound Name6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene
PubChem CID22383125
Molecular FormulaC26H31F3
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene
SMILESC=CCCc1cc(F)c2c(F)c(C3CCC4CC(CC)CCC4C3)c(F)cc2c1
InChIInChI=1S/C26H31F3/c1-3-5-6-17-12-21-15-23(28)24(26(29)25(21)22(27)13-17)20-10-9-18-11-16(4-2)7-8-19(18)14-20/h3,12-13,15-16,18-20H,1,4-11,14H2,2H3
InChIKeyOJIFGYKNHMQUDT-UHFFFAOYSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene with MolForge

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Related Compounds

2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enyl-1,3,8-trifluoronaphthalene
CID 20807562
2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene
CID 20807584
2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene
CID 20807780
6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
CID 20807793
7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene
CID 22383400
2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene
CID 20807573
6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid
CID 141020388
6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139864970
2-but-3-enyl-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluoronaphthalene
CID 22384888
6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene
CID 20807475
3-[(E)-but-2-enoxy]-6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,8-trifluoronaphthalene
CID 22383298
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808948

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene?
The IUPAC name of 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene (CID 22383125) is 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene.
What is the SMILES notation for 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene?
The canonical SMILES for 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene is C=CCCc1cc(F)c2c(F)c(C3CCC4CC(CC)CCC4C3)c(F)cc2c1.
What is the InChIKey of 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene?
The InChIKey is OJIFGYKNHMQUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3/c1-3-5-6-17-12-21-15-23(28)24(26(29)25(21)22(27)13-17)20-10-9-18-11-16(4-2)7-8-19(18)14-20/h3,12-13,15-16,18-20H,1,4-11,14H2,2H3.
What are the key properties of 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene?
6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene has a molecular weight of 400.53 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene is sourced from PubChem (CID 22383125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).