(3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane

C13H23FO — CID 143320132

IUPAC(3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane
SMILESC=C(F)/C=C(/OC(C)C)C(=C)C.CCC
InChIInChI=1S/C10H15FO.C3H8/c1-7(2)10(6-9(5)11)12-8(3)4;1-3-2/h6,8H,1,5H2,2-4H3;3H2,1-2H3/b10-6+;
InChIKeyXXIXVTZUNROWJO-AAGWESIMSA-N
MW214.32 g/mol
LogP4.77
Rot. Bonds4

About (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane

(3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane (PubChem CID 143320132) has the molecular formula C13H23FO and a molecular weight of 214.32 g/mol. Its IUPAC name is (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane.

Molecular Properties

Compound Name(3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane
PubChem CID143320132
Molecular FormulaC13H23FO
Molecular Weight214.32 g/mol
Exact Mass214.17
IUPAC Name(3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane
SMILESC=C(F)/C=C(/OC(C)C)C(=C)C.CCC
InChIInChI=1S/C10H15FO.C3H8/c1-7(2)10(6-9(5)11)12-8(3)4;1-3-2/h6,8H,1,5H2,2-4H3;3H2,1-2H3/b10-6+;
InChIKeyXXIXVTZUNROWJO-AAGWESIMSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.32
LogP ≤ 54.77
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

(3E)-4-fluoro-2,6-dimethyl-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 88053607
1-Ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
CID 89020439
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
5-(2-Fluoropropan-2-yloxy)-2,6-dimethylocta-1,3,5-triene
CID 123433108
1-Fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene
CID 123438716
4-Ethoxy-2-methyl-3-(trifluoromethyl)hepta-2,4-diene
CID 123721486
2-(1-Fluoroethoxy)-5-methylhexa-1,3,5-triene
CID 123750418
5-(2-Fluoropropan-2-yloxy)-2,6-dimethylhepta-1,3,5-triene
CID 123770155
3-Fluoro-5-methoxy-2-methylhepta-1,3,5-triene
CID 123797230
4-Fluoro-2-methyl-3-propan-2-yloxypenta-1,3-diene
CID 123911803
(3Z,5Z)-4-fluoro-3-methoxy-2-methylhepta-1,3,5-triene
CID 126636645

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane?
The IUPAC name of (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane (CID 143320132) is (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane.
What is the SMILES notation for (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane?
The canonical SMILES for (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane is C=C(F)/C=C(/OC(C)C)C(=C)C.CCC.
What is the InChIKey of (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane?
The InChIKey is XXIXVTZUNROWJO-AAGWESIMSA-N. The full InChI is InChI=1S/C10H15FO.C3H8/c1-7(2)10(6-9(5)11)12-8(3)4;1-3-2/h6,8H,1,5H2,2-4H3;3H2,1-2H3/b10-6+;.
What are the key properties of (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane?
(3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane has a molecular weight of 214.32 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene;propane is sourced from PubChem (CID 143320132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).