3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene

C31H43F — CID 20807856

About 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene

3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene (PubChem CID 20807856) has the molecular formula C31H43F and a molecular weight of 434.68 g/mol. Its IUPAC name is 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene
• PubChem CID: 20807856
• Molecular Formula: C31H43F
• Molecular Weight: 434.68 g/mol
• Exact Mass: 434.33
• IUPAC Name: 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene
• SMILES: C=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCCCCCC)CCC4C3)cc(F)c2c1
• InChI: InChI=1S/C31H43F/c1-3-5-7-8-9-11-23-12-14-26-20-27(17-16-25(26)18-23)29-21-28-15-13-24(10-6-4-2)19-30(28)31(32)22-29/h4,13,15,19,21-23,25-27H,2-3,5-12,14,16-18,20H2,1H3/t23?,25-,26?,27-/m1/s1
• InChIKey: XHVZLHUXEXWOMU-UDVZQLPGSA-N
• XLogP: 9.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.68
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene?

The IUPAC name of 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene (CID 20807856) is 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene.

What is the SMILES notation for 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene?

The canonical SMILES for 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene is C=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCCCCCC)CCC4C3)cc(F)c2c1.

What is the InChIKey of 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene?

The InChIKey is XHVZLHUXEXWOMU-UDVZQLPGSA-N. The full InChI is InChI=1S/C31H43F/c1-3-5-7-8-9-11-23-12-14-26-20-27(17-16-25(26)18-23)29-21-28-15-13-24(10-6-4-2)19-30(28)31(32)22-29/h4,13,15,19,21-23,25-27H,2-3,5-12,14,16-18,20H2,1H3/t23?,25-,26?,27-/m1/s1.

What are the key properties of 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene?

3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene has a molecular weight of 434.68 g/mol, XLogP of 9.76, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene is sourced from PubChem (CID 20807856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).