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

C27H38F2 — CID 139864970

About 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

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 (PubChem CID 139864970) has the molecular formula C27H38F2 and a molecular weight of 400.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139864970
• Molecular Formula: C27H38F2
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.29
• IUPAC Name: 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
• SMILES: C=CCCC1CCC2CC(c3c(F)cc4c(c3F)CCC(CCC)C4)CCC2C1
• InChI: InChI=1S/C27H38F2/c1-3-5-7-19-8-10-21-16-22(12-11-20(21)14-19)26-25(28)17-23-15-18(6-4-2)9-13-24(23)27(26)29/h3,17-22H,1,4-16H2,2H3
• InChIKey: WDWKMXDOIVZHSH-UHFFFAOYSA-N
• XLogP: 8.14
• 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	8.14
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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCC1CCC2CC(c3c(F)cc4c(c3F)CCC(CCC)C4)CCC2C1.

What is the InChIKey of 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?

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

What are the key properties of 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?

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 has a molecular weight of 400.60 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139864970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).