2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene

C12H21FFeO — CID 20806749

IUPAC2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene
SMILESC/[C-]=C(/C)F.C[CH-]COC(C)=C(C)C.[Fe+2]
InChIInChI=1S/C8H15O.C4H6F.Fe/c1-5-6-9-8(4)7(2)3;1-3-4(2)5;/h5H,6H2,1-4H3;1-2H3;/q2*-1;+2
InChIKeyIQDYNAVSBHPFAP-UHFFFAOYSA-N
MW256.14 g/mol
LogP4.22
Rot. Bonds3

About 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene

2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene (PubChem CID 20806749) has the molecular formula C12H21FFeO and a molecular weight of 256.14 g/mol. Its IUPAC name is 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene.

Molecular Properties

Compound Name2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene
PubChem CID20806749
Molecular FormulaC12H21FFeO
Molecular Weight256.14 g/mol
Exact Mass256.09
IUPAC Name2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene
SMILESC/[C-]=C(/C)F.C[CH-]COC(C)=C(C)C.[Fe+2]
InChIInChI=1S/C8H15O.C4H6F.Fe/c1-5-6-9-8(4)7(2)3;1-3-4(2)5;/h5H,6H2,1-4H3;1-2H3;/q2*-1;+2
InChIKeyIQDYNAVSBHPFAP-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene?
The IUPAC name of 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene (CID 20806749) is 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene.
What is the SMILES notation for 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene?
The canonical SMILES for 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene is C/[C-]=C(/C)F.C[CH-]COC(C)=C(C)C.[Fe+2].
What is the InChIKey of 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene?
The InChIKey is IQDYNAVSBHPFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O.C4H6F.Fe/c1-5-6-9-8(4)7(2)3;1-3-4(2)5;/h5H,6H2,1-4H3;1-2H3;/q2*-1;+2.
What are the key properties of 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene?
2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene has a molecular weight of 256.14 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobut-2-ene;iron(2+);2-methyl-3-propoxybut-2-ene is sourced from PubChem (CID 20806749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).