1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene

C12H11F13O — CID 19761938

IUPAC1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCC(C)CCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F13O/c1-5(2)3-4-26-7(6(9(14,15)16)10(17,18)19)8(13,11(20,21)22)12(23,24)25/h5H,3-4H2,1-2H3
InChIKeyPACRBBPBKMIQOG-UHFFFAOYSA-N
MW418.19 g/mol
LogP6.26
Rot. Bonds5

About 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene

1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene (PubChem CID 19761938) has the molecular formula C12H11F13O and a molecular weight of 418.19 g/mol. Its IUPAC name is 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene.

Molecular Properties

Compound Name1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene
PubChem CID19761938
Molecular FormulaC12H11F13O
Molecular Weight418.19 g/mol
Exact Mass418.06
IUPAC Name1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCC(C)CCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F13O/c1-5(2)3-4-26-7(6(9(14,15)16)10(17,18)19)8(13,11(20,21)22)12(23,24)25/h5H,3-4H2,1-2H3
InChIKeyPACRBBPBKMIQOG-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene?
The IUPAC name of 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene (CID 19761938) is 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene.
What is the SMILES notation for 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene?
The canonical SMILES for 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene is CC(C)CCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene?
The InChIKey is PACRBBPBKMIQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13O/c1-5(2)3-4-26-7(6(9(14,15)16)10(17,18)19)8(13,11(20,21)22)12(23,24)25/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene?
1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene has a molecular weight of 418.19 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,5,5,5-heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene is sourced from PubChem (CID 19761938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).