methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate

C9H15O4P — CID 89235564

IUPACmethyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate
SMILESC#CC(C)(C)OP(=O)(OC)OCC=C
InChIInChI=1S/C9H15O4P/c1-6-8-12-14(10,11-5)13-9(3,4)7-2/h2,6H,1,8H2,3-5H3
InChIKeyMZABUDILSVFGAD-UHFFFAOYSA-N
MW218.19 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate

methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate (PubChem CID 89235564) has the molecular formula C9H15O4P and a molecular weight of 218.19 g/mol. Its IUPAC name is methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate.

Molecular Properties

Compound Namemethyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate
PubChem CID89235564
Molecular FormulaC9H15O4P
Molecular Weight218.19 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate
SMILESC#CC(C)(C)OP(=O)(OC)OCC=C
InChIInChI=1S/C9H15O4P/c1-6-8-12-14(10,11-5)13-9(3,4)7-2/h2,6H,1,8H2,3-5H3
InChIKeyMZABUDILSVFGAD-UHFFFAOYSA-N
XLogP2.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 52.37
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate?
The IUPAC name of methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate (CID 89235564) is methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate.
What is the SMILES notation for methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate?
The canonical SMILES for methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate is C#CC(C)(C)OP(=O)(OC)OCC=C.
What is the InChIKey of methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate?
The InChIKey is MZABUDILSVFGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O4P/c1-6-8-12-14(10,11-5)13-9(3,4)7-2/h2,6H,1,8H2,3-5H3.
What are the key properties of methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate?
methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate has a molecular weight of 218.19 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate is sourced from PubChem (CID 89235564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).