5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one

C26H44O3 — CID 163105562

About 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one

5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one (PubChem CID 163105562) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one.

Molecular Properties

• Compound Name: 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one
• PubChem CID: 163105562
• Molecular Formula: C26H44O3
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.33
• IUPAC Name: 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one
• SMILES: CC(=O)CC(C)COCC=C(C)CCC1C(C)=CCC2C(C)(C)C(O)CCC12C
• InChI: InChI=1S/C26H44O3/c1-18(13-15-29-17-19(2)16-21(4)27)8-10-22-20(3)9-11-23-25(5,6)24(28)12-14-26(22,23)7/h9,13,19,22-24,28H,8,10-12,14-17H2,1-7H3
• InChIKey: PSCPTEHCJTYRLJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one?

The IUPAC name of 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one (CID 163105562) is 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one.

What is the SMILES notation for 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one?

The canonical SMILES for 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one is CC(=O)CC(C)COCC=C(C)CCC1C(C)=CCC2C(C)(C)C(O)CCC12C.

What is the InChIKey of 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one?

The InChIKey is PSCPTEHCJTYRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-18(13-15-29-17-19(2)16-21(4)27)8-10-22-20(3)9-11-23-25(5,6)24(28)12-14-26(22,23)7/h9,13,19,22-24,28H,8,10-12,14-17H2,1-7H3.

What are the key properties of 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one?

5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one has a molecular weight of 404.64 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one is sourced from PubChem (CID 163105562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).