3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene

C14H25F2O4P — CID 166519631

IUPAC3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene
SMILESC=CC(C)(C)OCC(COC(C)(C)C=C)COP(=O)(F)F
InChIInChI=1S/C14H25F2O4P/c1-7-13(3,4)18-9-12(11-20-21(15,16)17)10-19-14(5,6)8-2/h7-8,12H,1-2,9-11H2,3-6H3
InChIKeyDSELYLBXQBBXKF-UHFFFAOYSA-N
MW326.32 g/mol
LogP4.63
Rot. Bonds11

About 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene

3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene (PubChem CID 166519631) has the molecular formula C14H25F2O4P and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene.

Molecular Properties

Compound Name3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene
PubChem CID166519631
Molecular FormulaC14H25F2O4P
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene
SMILESC=CC(C)(C)OCC(COC(C)(C)C=C)COP(=O)(F)F
InChIInChI=1S/C14H25F2O4P/c1-7-13(3,4)18-9-12(11-20-21(15,16)17)10-19-14(5,6)8-2/h7-8,12H,1-2,9-11H2,3-6H3
InChIKeyDSELYLBXQBBXKF-UHFFFAOYSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-difluorophosphoryloxy-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propane
CID 166519614
3-(2-dichlorophosphoryloxypropoxy)-3-methylbut-1-ene
CID 175353280
3-(2-methylbut-3-en-2-yloxy)propane-1,2-diol
CID 171441788
1,2-bis(difluorophosphoryloxy)ethane
CID 139386981
difluoro-[1-(2-methylbut-3-en-2-yloxy)-3-prop-2-ynoxypropan-2-yl]oxyphosphane
CID 166521051
[2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate
CID 71360023
2-methylbut-3-en-2-yl 2-methylpropyl carbonate
CID 11217669
4-(2-methylbut-3-en-2-yloxy)butanenitrile
CID 174641186
1,3-bis(difluorophosphoryloxy)propane
CID 139386982
3-tert-butylperoxy-3-methylbut-1-ene
CID 11829716
2-[2-methoxyethoxy(methyl)phosphoryl]-2-methylpropane
CID 88590797
bis(2-methylbut-3-en-2-yl) (Z)-but-2-enedioate
CID 87169100

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene?
The IUPAC name of 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene (CID 166519631) is 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene.
What is the SMILES notation for 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene?
The canonical SMILES for 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene is C=CC(C)(C)OCC(COC(C)(C)C=C)COP(=O)(F)F.
What is the InChIKey of 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene?
The InChIKey is DSELYLBXQBBXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2O4P/c1-7-13(3,4)18-9-12(11-20-21(15,16)17)10-19-14(5,6)8-2/h7-8,12H,1-2,9-11H2,3-6H3.
What are the key properties of 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene?
3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene has a molecular weight of 326.32 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluorophosphoryloxymethyl)-3-(2-methylbut-3-en-2-yloxy)propoxy]-3-methylbut-1-ene is sourced from PubChem (CID 166519631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).