3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene

C13H20F2O — CID 91365851

IUPAC3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene
SMILESCCC(=CC=C=CCC(C)C)OCC(F)F
InChIInChI=1S/C13H20F2O/c1-4-12(16-10-13(14)15)9-7-5-6-8-11(2)3/h6-7,9,11,13H,4,8,10H2,1-3H3
InChIKeyLDGMLWCBJKHXMX-UHFFFAOYSA-N
MW230.30 g/mol
LogP4.32
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene

3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene (PubChem CID 91365851) has the molecular formula C13H20F2O and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene
PubChem CID91365851
Molecular FormulaC13H20F2O
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene
SMILESCCC(=CC=C=CCC(C)C)OCC(F)F
InChIInChI=1S/C13H20F2O/c1-4-12(16-10-13(14)15)9-7-5-6-8-11(2)3/h6-7,9,11,13H,4,8,10H2,1-3H3
InChIKeyLDGMLWCBJKHXMX-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 54.32
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

6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 71070305
5-[(E)-2-fluorobut-1-enyl]-6-(fluoromethyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070308
5-[(E)-2-fluorobut-1-enyl]-6-(1-fluoroethyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070349
6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247373
(6R)-1-(difluoromethoxy)-6-methylcyclohexa-1,3-diene
CID 89339975
2-Propoxy-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 90696568
3-Ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene
CID 90803999
2-Methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene
CID 91122464
3-(2,2-Difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene
CID 91231528
1-Fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene
CID 130224961
(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene
CID 134376350
(3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene
CID 142856937

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene?
The IUPAC name of 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene (CID 91365851) is 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene?
The canonical SMILES for 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene is CCC(=CC=C=CCC(C)C)OCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene?
The InChIKey is LDGMLWCBJKHXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O/c1-4-12(16-10-13(14)15)9-7-5-6-8-11(2)3/h6-7,9,11,13H,4,8,10H2,1-3H3.
What are the key properties of 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene?
3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene has a molecular weight of 230.30 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-9-methyldeca-3,5,6-triene is sourced from PubChem (CID 91365851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).