(2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene

C9H12F2O — CID 88889221

IUPAC(2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene
SMILESC/C=C/C=C\C(=C/C)OC(F)F
InChIInChI=1S/C9H12F2O/c1-3-5-6-7-8(4-2)12-9(10)11/h3-7,9H,1-2H3/b5-3+,7-6-,8-4+
InChIKeyLDTCKJYECLTMMA-SPOBNWNKSA-N
MW174.19 g/mol
LogP3.26
Rot. Bonds4

About (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene

(2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene (PubChem CID 88889221) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene.

Molecular Properties

Compound Name(2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene
PubChem CID88889221
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name(2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene
SMILESC/C=C/C=C\C(=C/C)OC(F)F
InChIInChI=1S/C9H12F2O/c1-3-5-6-7-8(4-2)12-9(10)11/h3-7,9H,1-2H3/b5-3+,7-6-,8-4+
InChIKeyLDTCKJYECLTMMA-SPOBNWNKSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 53.26
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

Methoxycyclooctatetraene
CID 12762594
1-Methoxycycloocta-1,3,5,7-tetraene
CID 171039390
(2E,4Z)-3-methoxyhexa-2,4-diene
CID 59944780
Lithium 4-[(trifluoroethenyl)oxy]benzen-1-ide
CID 71357367
2,5-Dimethyl-3-(2,2,2-trifluoroethoxy)hexa-2,4-diene
CID 88576082
(3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene
CID 88885969
(2E,4Z)-3-(trifluoromethoxy)hexa-2,4-diene
CID 88934445
(3Z,5Z)-2-(difluoromethoxy)hepta-1,3,5-triene
CID 88957250
(2E,4Z)-3-[(1E,3E)-4-fluoropenta-1,3-dienoxy]hexa-2,4-diene
CID 89030803
(2Z,4E,6Z)-3-chloro-5-(2,2,2-trifluoroethoxy)octa-2,4,6-triene
CID 89265303
(3Z,5Z)-6-fluoro-5-(trifluoromethoxy)hepta-1,3,5-triene
CID 89276443
(3Z)-2-(trifluoromethoxy)penta-1,3-diene
CID 89584448

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene?
The IUPAC name of (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene (CID 88889221) is (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene.
What is the SMILES notation for (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene?
The canonical SMILES for (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene is C/C=C/C=C\C(=C/C)OC(F)F.
What is the InChIKey of (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene?
The InChIKey is LDTCKJYECLTMMA-SPOBNWNKSA-N. The full InChI is InChI=1S/C9H12F2O/c1-3-5-6-7-8(4-2)12-9(10)11/h3-7,9H,1-2H3/b5-3+,7-6-,8-4+.
What are the key properties of (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene?
(2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene has a molecular weight of 174.19 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-3-(difluoromethoxy)octa-2,4,6-triene is sourced from PubChem (CID 88889221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).