(3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene

C8H11F3O — CID 139451991

IUPAC(3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene
SMILESC=C/C(=C(\CC)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-6(8(9,10)11)7(5-2)12-3/h4H,1,5H2,2-3H3/b7-6-
InChIKeyWZXFUUXCHOJNNC-SREVYHEPSA-N
MW180.17 g/mol
LogP3.05
Rot. Bonds3

About (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene

(3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene (PubChem CID 139451991) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene.

Molecular Properties

Compound Name(3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene
PubChem CID139451991
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene
SMILESC=C/C(=C(\CC)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-6(8(9,10)11)7(5-2)12-3/h4H,1,5H2,2-3H3/b7-6-
InChIKeyWZXFUUXCHOJNNC-SREVYHEPSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 53.05
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)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene?
The IUPAC name of (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene (CID 139451991) is (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene.
What is the SMILES notation for (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene?
The canonical SMILES for (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene is C=C/C(=C(\CC)OC)C(F)(F)F.
What is the InChIKey of (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene?
The InChIKey is WZXFUUXCHOJNNC-SREVYHEPSA-N. The full InChI is InChI=1S/C8H11F3O/c1-4-6(8(9,10)11)7(5-2)12-3/h4H,1,5H2,2-3H3/b7-6-.
What are the key properties of (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene?
(3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene has a molecular weight of 180.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-methoxy-3-(trifluoromethyl)hexa-1,3-diene is sourced from PubChem (CID 139451991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).