6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C26H26F6O2 — CID 145389422

About 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 145389422) has the molecular formula C26H26F6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 145389422
• Molecular Formula: C26H26F6O2
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.18
• IUPAC Name: 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: CC1CCC2CC(C=O)CCC2C1.COc1cc(F)c2c(F)c(C#CC(F)(F)F)c(F)cc2c1
• InChI: InChI=1S/C14H6F6O.C12H20O/c1-21-8-4-7-5-10(15)9(2-3-14(18,19)20)13(17)12(7)11(16)6-8;1-9-2-4-12-7-10(8-13)3-5-11(12)6-9/h4-6H,1H3;8-12H,2-7H2,1H3
• InChIKey: VROCDAIYDZIZIV-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 145389422) is 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CC1CCC2CC(C=O)CCC2C1.COc1cc(F)c2c(F)c(C#CC(F)(F)F)c(F)cc2c1.

What is the InChIKey of 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is VROCDAIYDZIZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6O.C12H20O/c1-21-8-4-7-5-10(15)9(2-3-14(18,19)20)13(17)12(7)11(16)6-8;1-9-2-4-12-7-10(8-13)3-5-11(12)6-9/h4-6H,1H3;8-12H,2-7H2,1H3.

What are the key properties of 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 484.48 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 145389422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).