3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene

C12H18F2O3 — CID 123937559

IUPAC3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene
SMILESC=C(OC)C(=CC=C(CC)COC)OC(F)F
InChIInChI=1S/C12H18F2O3/c1-5-10(8-15-3)6-7-11(9(2)16-4)17-12(13)14/h6-7,12H,2,5,8H2,1,3-4H3
InChIKeyJIBLUKXYDCUHAX-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.25
Rot. Bonds8

About 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene

3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene (PubChem CID 123937559) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene
PubChem CID123937559
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Name3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene
SMILESC=C(OC)C(=CC=C(CC)COC)OC(F)F
InChIInChI=1S/C12H18F2O3/c1-5-10(8-15-3)6-7-11(9(2)16-4)17-12(13)14/h6-7,12H,2,5,8H2,1,3-4H3
InChIKeyJIBLUKXYDCUHAX-UHFFFAOYSA-N
XLogP3.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbanide;1,5-dimethyl-2,3-bis(trifluoromethoxy)benzene-4-ide;tungsten(2+)
CID 59592265
6,6-Difluoro-3-methoxy-5-methylhepta-2,4-diene
CID 123602472
4-Ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene
CID 123721486
7,7,7-Trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene
CID 123979817
(2E,4Z)-3-(difluoromethoxy)-4,6-dimethylhepta-2,4-diene
CID 134430544
(3E,5Z)-4-(difluoromethoxy)-5-ethylhepta-1,3,5-triene
CID 139457574
(3Z,5E)-2-[(2Z,4Z)-4-methylhexa-2,4-dienoxy]-5-(trifluoromethyl)hepta-1,3,5-triene
CID 141829782
4-(Difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene
CID 142904553
ethane;(3Z,5E)-3-fluoro-6-methyl-4-(trifluoromethoxy)octa-3,5-diene
CID 143344333
(3Z,5E)-4-(difluoromethoxy)-3-fluoro-6-methylocta-1,3,5-triene
CID 143502353
(2E)-5-ethyl-3-(2,2,2-trifluoroethoxy)hepta-2,4-diene
CID 143588618
(3Z)-2,6-dimethyl-5-(trifluoromethoxy)hepta-1,3,5-triene;ethane
CID 143910948

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene?
The IUPAC name of 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene (CID 123937559) is 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene.
What is the SMILES notation for 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene?
The canonical SMILES for 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene is C=C(OC)C(=CC=C(CC)COC)OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene?
The InChIKey is JIBLUKXYDCUHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-5-10(8-15-3)6-7-11(9(2)16-4)17-12(13)14/h6-7,12H,2,5,8H2,1,3-4H3.
What are the key properties of 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene?
3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene has a molecular weight of 248.27 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene is sourced from PubChem (CID 123937559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).