(3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene

C12H17F3O — CID 137381495

IUPAC(3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene
SMILESC=C(/C=C\C(=C/C)C(C)CC)OC(F)(F)F
InChIInChI=1S/C12H17F3O/c1-5-9(3)11(6-2)8-7-10(4)16-12(13,14)15/h6-9H,4-5H2,1-3H3/b8-7-,11-6+
InChIKeyZYEAZPVULRXJDH-YKFSIMETSA-N
MW234.26 g/mol
LogP4.59
Rot. Bonds5

About (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene

(3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene (PubChem CID 137381495) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene.

Molecular Properties

Compound Name(3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene
PubChem CID137381495
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name(3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene
SMILESC=C(/C=C\C(=C/C)C(C)CC)OC(F)(F)F
InChIInChI=1S/C12H17F3O/c1-5-9(3)11(6-2)8-7-10(4)16-12(13,14)15/h6-9H,4-5H2,1-3H3/b8-7-,11-6+
InChIKeyZYEAZPVULRXJDH-YKFSIMETSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.59
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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Related Compounds

1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
1-Propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 19028649
5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853
(5S)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68305761
(5R)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70216832
5-Ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 70273700
(6S)-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70326594
6-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 77824159
(3Z,5Z)-2-(difluoromethoxy)-5-ethylidene-7-methylnona-1,3-diene
CID 88267604
[(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane
CID 88953819
(3Z,5Z)-5-methyl-2-(trifluoromethoxy)hepta-1,3,5-triene
CID 89220895
5-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89245166

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene?
The IUPAC name of (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene (CID 137381495) is (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene.
What is the SMILES notation for (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene?
The canonical SMILES for (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene is C=C(/C=C\C(=C/C)C(C)CC)OC(F)(F)F.
What is the InChIKey of (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene?
The InChIKey is ZYEAZPVULRXJDH-YKFSIMETSA-N. The full InChI is InChI=1S/C12H17F3O/c1-5-9(3)11(6-2)8-7-10(4)16-12(13,14)15/h6-9H,4-5H2,1-3H3/b8-7-,11-6+.
What are the key properties of (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene?
(3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene has a molecular weight of 234.26 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-ethylidene-6-methyl-2-(trifluoromethoxy)octa-1,3-diene is sourced from PubChem (CID 137381495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).