(3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene

C9H11F3O — CID 138465191

IUPAC(3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)OC
InChIInChI=1S/C9H11F3O/c1-4-8(9(10,11)12)6-5-7(2)13-3/h4-6H,2H2,1,3H3/b6-5-,8-4+
InChIKeySMSXXAIEOUSMMZ-QNMAEOQASA-N
MW192.18 g/mol
LogP3.21
Rot. Bonds3

About (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene

(3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene (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(3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene
PubChem CID138465191
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name(3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)OC
InChIInChI=1S/C9H11F3O/c1-4-8(9(10,11)12)6-5-7(2)13-3/h4-6H,2H2,1,3H3/b6-5-,8-4+
InChIKeySMSXXAIEOUSMMZ-QNMAEOQASA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene (CID 138465191) is (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene is C=C(/C=C\C(=C/C)C(F)(F)F)OC.
What is the InChIKey of (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene?
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 (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene?
(3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene 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 (3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene is sourced from PubChem (CID 138465191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).