4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene

C14H21F6O3P — CID 87624874

IUPAC4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene
SMILESC=CCC(OP(=O)(CCCC)OC(CC=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F6O3P/c1-4-7-10-24(21,22-11(8-5-2)13(15,16)17)23-12(9-6-3)14(18,19)20/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyONWITNGTWMVVNB-UHFFFAOYSA-N
MW382.28 g/mol
LogP6.03
Rot. Bonds11

About 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene

4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene (PubChem CID 87624874) has the molecular formula C14H21F6O3P and a molecular weight of 382.28 g/mol. Its IUPAC name is 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene.

Molecular Properties

Compound Name4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene
PubChem CID87624874
Molecular FormulaC14H21F6O3P
Molecular Weight382.28 g/mol
Exact Mass382.11
IUPAC Name4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene
SMILESC=CCC(OP(=O)(CCCC)OC(CC=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F6O3P/c1-4-7-10-24(21,22-11(8-5-2)13(15,16)17)23-12(9-6-3)14(18,19)20/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyONWITNGTWMVVNB-UHFFFAOYSA-N
XLogP6.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.28
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene?
The IUPAC name of 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene (CID 87624874) is 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene.
What is the SMILES notation for 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene?
The canonical SMILES for 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene is C=CCC(OP(=O)(CCCC)OC(CC=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene?
The InChIKey is ONWITNGTWMVVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6O3P/c1-4-7-10-24(21,22-11(8-5-2)13(15,16)17)23-12(9-6-3)14(18,19)20/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene?
4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene has a molecular weight of 382.28 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene is sourced from PubChem (CID 87624874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).