(3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane

C12H20F2O — CID 142553415

IUPAC(3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane
SMILESC=C/C(F)=C(/OCC(C)C)C(=C)F.CC
InChIInChI=1S/C10H14F2O.C2H6/c1-5-9(12)10(8(4)11)13-6-7(2)3;1-2/h5,7H,1,4,6H2,2-3H3;1-2H3/b10-9-;
InChIKeyLGRHCSZONRFEKG-KVVVOXFISA-N
MW218.29 g/mol
LogP4.54
Rot. Bonds5

About (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane

(3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane (PubChem CID 142553415) has the molecular formula C12H20F2O and a molecular weight of 218.29 g/mol. Its IUPAC name is (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane
PubChem CID142553415
Molecular FormulaC12H20F2O
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name(3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane
SMILESC=C/C(F)=C(/OCC(C)C)C(=C)F.CC
InChIInChI=1S/C10H14F2O.C2H6/c1-5-9(12)10(8(4)11)13-6-7(2)3;1-2/h5,7H,1,4,6H2,2-3H3;1-2H3/b10-9-;
InChIKeyLGRHCSZONRFEKG-KVVVOXFISA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 54.54
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)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene
CID 145074832
1-(2-methylpropoxy)ethenol
CID 23557813
2-methylpropyl prop-2-enyl carbonate
CID 6420250
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
CID 154668254
CID 154668254
bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
CID 171777591
2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999
2,3-bis(2-methylpropoxy)but-1-ene
CID 122225376
3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
CID 161178594
1-ethenoxy-2-methylpropane;methanol
CID 174857186
(E)-1-(2-methylpropoxy)prop-1-en-1-ol
CID 100981255
2-methylpropyl 3-methyl-2-methylidenebutanoate
CID 139998385

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane?
The IUPAC name of (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane (CID 142553415) is (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane.
What is the SMILES notation for (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane?
The canonical SMILES for (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane is C=C/C(F)=C(/OCC(C)C)C(=C)F.CC.
What is the InChIKey of (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane?
The InChIKey is LGRHCSZONRFEKG-KVVVOXFISA-N. The full InChI is InChI=1S/C10H14F2O.C2H6/c1-5-9(12)10(8(4)11)13-6-7(2)3;1-2/h5,7H,1,4,6H2,2-3H3;1-2H3/b10-9-;.
What are the key properties of (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane?
(3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane has a molecular weight of 218.29 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane is sourced from PubChem (CID 142553415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).