(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane

C11H19FO — CID 143383116

IUPAC(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
SMILESC=C(C)/C=C(/F)C(=C)OC.CCC
InChIInChI=1S/C8H11FO.C3H8/c1-6(2)5-8(9)7(3)10-4;1-3-2/h5H,1,3H2,2,4H3;3H2,1-2H3/b8-5+;
InChIKeyOPERDCZZAIOZQQ-HAAWTFQLSA-N
MW186.27 g/mol
LogP3.99
Rot. Bonds3

About (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane

(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane (PubChem CID 143383116) has the molecular formula C11H19FO and a molecular weight of 186.27 g/mol. Its IUPAC name is (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane.

Molecular Properties

Compound Name(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
PubChem CID143383116
Molecular FormulaC11H19FO
Molecular Weight186.27 g/mol
Exact Mass186.14
IUPAC Name(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
SMILESC=C(C)/C=C(/F)C(=C)OC.CCC
InChIInChI=1S/C8H11FO.C3H8/c1-6(2)5-8(9)7(3)10-4;1-3-2/h5H,1,3H2,2,4H3;3H2,1-2H3/b8-5+;
InChIKeyOPERDCZZAIOZQQ-HAAWTFQLSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 53.99
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'}

Analyze (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane 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

2-Butoxy-4-ethyl-1,3-hexadiene
CID 14296314
Lithium 1-methoxy-3,5-dimethylbenzene-4-ide
CID 14943724
Methoxydimethyloctadiene
CID 87220842
(3E)-4-fluoro-2,6-dimethyl-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 88053607
(3Z)-3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
CID 88565170
7-Fluoro-2-methoxycyclohepta-1,3,5-triene
CID 89116901
(2E,4E,6E,8Z,11E,13Z)-5-ethyl-11-fluoro-4-methoxy-8-prop-2-enylidene-13-propylhexadeca-2,4,6,11,13-pentaene
CID 89146626
(3Z,5Z)-5-methyl-2-(trifluoromethoxy)hepta-1,3,5-triene
CID 89220895
(2Z,4E)-3-methyl-4-(trifluoromethoxy)hexa-2,4-diene
CID 89672815
3,4-Difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
CID 123168046
4-Fluoro-2,6-dimethyl-5-(6-methylhepta-2,4,6-trien-3-yloxy)hepta-1,3,5-triene
CID 123173749
2-Fluoro-5-methoxy-4-methylhepta-1,3,5-triene
CID 123272230

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane?
The IUPAC name of (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane (CID 143383116) is (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane.
What is the SMILES notation for (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane?
The canonical SMILES for (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane is C=C(C)/C=C(/F)C(=C)OC.CCC.
What is the InChIKey of (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane?
The InChIKey is OPERDCZZAIOZQQ-HAAWTFQLSA-N. The full InChI is InChI=1S/C8H11FO.C3H8/c1-6(2)5-8(9)7(3)10-4;1-3-2/h5H,1,3H2,2,4H3;3H2,1-2H3/b8-5+;.
What are the key properties of (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane?
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane has a molecular weight of 186.27 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane is sourced from PubChem (CID 143383116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).