(3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene

C9H13F3O — CID 134504362

IUPAC(3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene
SMILESC=C(/C=C\C(C)(C)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-7(9(10,11)12)5-6-8(2,3)13-4/h5-6H,1H2,2-4H3/b6-5-
InChIKeyKFIDGFAQXJCJPV-WAYWQWQTSA-N
MW194.20 g/mol
LogP3.09
Rot. Bonds3

About (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene

(3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene (PubChem CID 134504362) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene.

Molecular Properties

Compound Name(3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene
PubChem CID134504362
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name(3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene
SMILESC=C(/C=C\C(C)(C)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-7(9(10,11)12)5-6-8(2,3)13-4/h5-6H,1H2,2-4H3/b6-5-
InChIKeyKFIDGFAQXJCJPV-WAYWQWQTSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene?
The IUPAC name of (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene (CID 134504362) is (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene.
What is the SMILES notation for (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene?
The canonical SMILES for (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene is C=C(/C=C\C(C)(C)OC)C(F)(F)F.
What is the InChIKey of (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene?
The InChIKey is KFIDGFAQXJCJPV-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H13F3O/c1-7(9(10,11)12)5-6-8(2,3)13-4/h5-6H,1H2,2-4H3/b6-5-.
What are the key properties of (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene?
(3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene has a molecular weight of 194.20 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene is sourced from PubChem (CID 134504362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).