[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C21H29F3O3 — CID 162538357

About [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 162538357) has the molecular formula C21H29F3O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 162538357
• Molecular Formula: C21H29F3O3
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.21
• IUPAC Name: [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: C=C[C@@H](C)[C@H](CCCCCC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C21H29F3O3/c1-5-7-8-12-15-18(16(3)6-2)27-19(25)20(26-4,21(22,23)24)17-13-10-9-11-14-17/h6,9-11,13-14,16,18H,2,5,7-8,12,15H2,1,3-4H3/t16-,18+,20-/m1/s1
• InChIKey: VGVGUYFBZQHODV-IMFGXOCKSA-N
• XLogP: 5.79
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
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 [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 162538357) is [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@@H](C)[C@H](CCCCCC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is VGVGUYFBZQHODV-IMFGXOCKSA-N. The full InChI is InChI=1S/C21H29F3O3/c1-5-7-8-12-15-18(16(3)6-2)27-19(25)20(26-4,21(22,23)24)17-13-10-9-11-14-17/h6,9-11,13-14,16,18H,2,5,7-8,12,15H2,1,3-4H3/t16-,18+,20-/m1/s1.

What are the key properties of [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 386.45 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 162538357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).