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

C31H44 — CID 20807923

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

2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene (PubChem CID 20807923) has the molecular formula C31H44 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene.

Molecular Properties

• Compound Name: 2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene
• PubChem CID: 20807923
• Molecular Formula: C31H44
• Molecular Weight: 416.69 g/mol
• Exact Mass: 416.34
• IUPAC Name: 2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene
• SMILES: C=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCCCCCC)CCC4C3)ccc2c1
• InChI: InChI=1S/C31H44/c1-3-5-7-8-9-11-25-13-15-29-23-31(19-17-27(29)21-25)30-18-16-26-20-24(10-6-4-2)12-14-28(26)22-30/h4,12,14,16,18,20,22,25,27,29,31H,2-3,5-11,13,15,17,19,21,23H2,1H3/t25?,27-,29?,31-/m1/s1
• InChIKey: QECWWOFQHQQSSI-BUEGNPBQSA-N
• XLogP: 9.62
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.69
LogP ≤ 5	9.62
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 2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene?

The IUPAC name of 2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene (CID 20807923) is 2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene.

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

The canonical SMILES for 2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene is C=CCCc1ccc2cc([C@@H]3CC[C@@H]4CC(CCCCCCC)CCC4C3)ccc2c1.

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

The InChIKey is QECWWOFQHQQSSI-BUEGNPBQSA-N. The full InChI is InChI=1S/C31H44/c1-3-5-7-8-9-11-25-13-15-29-23-31(19-17-27(29)21-25)30-18-16-26-20-24(10-6-4-2)12-14-28(26)22-30/h4,12,14,16,18,20,22,25,27,29,31H,2-3,5-11,13,15,17,19,21,23H2,1H3/t25?,27-,29?,31-/m1/s1.

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

2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene has a molecular weight of 416.69 g/mol, XLogP of 9.62, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene is sourced from PubChem (CID 20807923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).