6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C27H38F2 — CID 139865907

About 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865907) has the molecular formula C27H38F2 and a molecular weight of 400.60 g/mol. Its IUPAC name is 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865907
• Molecular Formula: C27H38F2
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.29
• IUPAC Name: 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: C=CCCc1cc2c(c(F)c1F)CC(C1CCC3CC(CCC)CCC3C1)CC2
• InChI: InChI=1S/C27H38F2/c1-3-5-7-24-16-23-13-12-22(17-25(23)27(29)26(24)28)21-11-10-19-14-18(6-4-2)8-9-20(19)15-21/h3,16,18-22H,1,4-15,17H2,2H3
• InChIKey: OSLZEGMNSDJKET-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.60
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865907) is 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is C=CCCc1cc2c(c(F)c1F)CC(C1CCC3CC(CCC)CCC3C1)CC2.

What is the InChIKey of 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is OSLZEGMNSDJKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2/c1-3-5-7-24-16-23-13-12-22(17-25(23)27(29)26(24)28)21-11-10-19-14-18(6-4-2)8-9-20(19)15-21/h3,16,18-22H,1,4-15,17H2,2H3.

What are the key properties of 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 400.60 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).