7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid

C26H36O3 — CID 163065927

About 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid

7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid (PubChem CID 163065927) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid
• PubChem CID: 163065927
• Molecular Formula: C26H36O3
• Molecular Weight: 396.57 g/mol
• Exact Mass: 396.27
• IUPAC Name: 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid
• SMILES: CCC(C)C1OC1(C)C1C(C)=CC2CC(C)=CCC2C1C=CC=CC=CC(=O)O
• InChI: InChI=1S/C26H36O3/c1-6-18(3)25-26(5,29-25)24-19(4)16-20-15-17(2)13-14-21(20)22(24)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24-25H,6,14-15H2,1-5H3,(H,27,28)
• InChIKey: GEGSNPGPRRSEET-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 49.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid?

The IUPAC name of 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid (CID 163065927) is 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid.

What is the SMILES notation for 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid?

The canonical SMILES for 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid is CCC(C)C1OC1(C)C1C(C)=CC2CC(C)=CCC2C1C=CC=CC=CC(=O)O.

What is the InChIKey of 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid?

The InChIKey is GEGSNPGPRRSEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-6-18(3)25-26(5,29-25)24-19(4)16-20-15-17(2)13-14-21(20)22(24)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24-25H,6,14-15H2,1-5H3,(H,27,28).

What are the key properties of 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid?

7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid has a molecular weight of 396.57 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 163065927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).