SMSXXAIEOUSMMZ-QNMAEOQASA-N

C₉H₁₁F₃O — CID 138465191

About SMSXXAIEOUSMMZ-QNMAEOQASA-N

SMSXXAIEOUSMMZ-QNMAEOQASA-N (PubChem CID 138465191) has the molecular formula C₉H₁₁F₃O and a molecular weight of 192.18 g/mol. Its IUPAC name is (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene.

Molecular Properties

• Compound Name: SMSXXAIEOUSMMZ-QNMAEOQASA-N
• PubChem CID: 138465191
• Molecular Formula: C₉H₁₁F₃O
• Molecular Weight: 192.18 g/mol
• Exact Mass: 192.08
• IUPAC Name: (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene
• SMILES: C=C(/C=C\C(=C/C)C(F)(F)F)OC
• InChI: InChI=1S/C9H11F3O/c1-4-8(9(10,11)12)6-5-7(2)13-3/h4-6H,2H2,1,3H3/b6-5-,8-4+
• InChIKey: SMSXXAIEOUSMMZ-QNMAEOQASA-N
• XLogP: 3.21
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	192.18
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of SMSXXAIEOUSMMZ-QNMAEOQASA-N?

The IUPAC name of SMSXXAIEOUSMMZ-QNMAEOQASA-N (CID 138465191) is (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene.

What is the SMILES notation for SMSXXAIEOUSMMZ-QNMAEOQASA-N?

The canonical SMILES for SMSXXAIEOUSMMZ-QNMAEOQASA-N is C=C(/C=C\C(=C/C)C(F)(F)F)OC.

What is the InChIKey of SMSXXAIEOUSMMZ-QNMAEOQASA-N?

The InChIKey is SMSXXAIEOUSMMZ-QNMAEOQASA-N. The full InChI is InChI=1S/C9H11F3O/c1-4-8(9(10,11)12)6-5-7(2)13-3/h4-6H,2H2,1,3H3/b6-5-,8-4+.

What are the key properties of SMSXXAIEOUSMMZ-QNMAEOQASA-N?

SMSXXAIEOUSMMZ-QNMAEOQASA-N has a molecular weight of 192.18 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for SMSXXAIEOUSMMZ-QNMAEOQASA-N is sourced from PubChem (CID 138465191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138465191 — identifiers, structure, computed properties (public domain)

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