(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane

C18H30BrF3O — CID 176941943

IUPAC(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane
SMILESC=C(CC)/C(Br)=C\C(=C/CCC)OC(F)(F)F.CC.CC1CC1
InChIInChI=1S/C12H16BrF3O.C4H8.C2H6/c1-4-6-7-10(17-12(14,15)16)8-11(13)9(3)5-2;1-4-2-3-4;1-2/h7-8H,3-6H2,1-2H3;4H,2-3H2,1H3;1-2H3/b10-7+,11-8+;;
InChIKeyOQVRIBUBSLMPPW-VHZUSOFISA-N
MW399.34 g/mol
LogP7.89
Rot. Bonds6

About (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane

(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane (PubChem CID 176941943) has the molecular formula C18H30BrF3O and a molecular weight of 399.34 g/mol. Its IUPAC name is (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane.

Molecular Properties

Compound Name(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane
PubChem CID176941943
Molecular FormulaC18H30BrF3O
Molecular Weight399.34 g/mol
Exact Mass398.14
IUPAC Name(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane
SMILESC=C(CC)/C(Br)=C\C(=C/CCC)OC(F)(F)F.CC.CC1CC1
InChIInChI=1S/C12H16BrF3O.C4H8.C2H6/c1-4-6-7-10(17-12(14,15)16)8-11(13)9(3)5-2;1-4-2-3-4;1-2/h7-8H,3-6H2,1-2H3;4H,2-3H2,1H3;1-2H3/b10-7+,11-8+;;
InChIKeyOQVRIBUBSLMPPW-VHZUSOFISA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 57.89
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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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane?
The IUPAC name of (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane (CID 176941943) is (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane.
What is the SMILES notation for (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane?
The canonical SMILES for (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane is C=C(CC)/C(Br)=C\C(=C/CCC)OC(F)(F)F.CC.CC1CC1.
What is the InChIKey of (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane?
The InChIKey is OQVRIBUBSLMPPW-VHZUSOFISA-N. The full InChI is InChI=1S/C12H16BrF3O.C4H8.C2H6/c1-4-6-7-10(17-12(14,15)16)8-11(13)9(3)5-2;1-4-2-3-4;1-2/h7-8H,3-6H2,1-2H3;4H,2-3H2,1H3;1-2H3/b10-7+,11-8+;;.
What are the key properties of (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane?
(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane has a molecular weight of 399.34 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene;ethane;methylcyclopropane is sourced from PubChem (CID 176941943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).