(1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol

C27H47F3O2 — CID 143298721

About (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol

(1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol (PubChem CID 143298721) has the molecular formula C27H47F3O2 and a molecular weight of 460.67 g/mol. Its IUPAC name is (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol.

Molecular Properties

• Compound Name: (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol
• PubChem CID: 143298721
• Molecular Formula: C27H47F3O2
• Molecular Weight: 460.67 g/mol
• Exact Mass: 460.35
• IUPAC Name: (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol
• SMILES: CC(C)CCCCC(C)[C@H]1CCC2C(=O)CCCC21C.CC/C=C\CC(C)(O)C(F)(F)F
• InChI: InChI=1S/C19H34O.C8H13F3O/c1-14(2)8-5-6-9-15(3)16-11-12-17-18(20)10-7-13-19(16,17)4;1-3-4-5-6-7(2,12)8(9,10)11/h14-17H,5-13H2,1-4H3;4-5,12H,3,6H2,1-2H3/b;5-4-/t15?,16-,17?,19?;/m1./s1
• InChIKey: QBAUDCUQBGHQSI-SSBSTUHHSA-N
• XLogP: 8.28
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.67
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol?

The IUPAC name of (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol (CID 143298721) is (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol.

What is the SMILES notation for (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol?

The canonical SMILES for (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol is CC(C)CCCCC(C)[C@H]1CCC2C(=O)CCCC21C.CC/C=C\CC(C)(O)C(F)(F)F.

What is the InChIKey of (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol?

The InChIKey is QBAUDCUQBGHQSI-SSBSTUHHSA-N. The full InChI is InChI=1S/C19H34O.C8H13F3O/c1-14(2)8-5-6-9-15(3)16-11-12-17-18(20)10-7-13-19(16,17)4;1-3-4-5-6-7(2,12)8(9,10)11/h14-17H,5-13H2,1-4H3;4-5,12H,3,6H2,1-2H3/b;5-4-/t15?,16-,17?,19?;/m1./s1.

What are the key properties of (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol?

(1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol has a molecular weight of 460.67 g/mol, XLogP of 8.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-7a-methyl-1-(7-methyloctan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(Z)-1,1,1-trifluoro-2-methylhept-4-en-2-ol is sourced from PubChem (CID 143298721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).