propan-2-yl bis(prop-2-ynyl) phosphate

C9H13O4P — CID 23470653

IUPACpropan-2-yl bis(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OC(C)C
InChIInChI=1S/C9H13O4P/c1-5-7-11-14(10,12-8-6-2)13-9(3)4/h1-2,9H,7-8H2,3-4H3
InChIKeyHHVMYKUJAKXQTA-UHFFFAOYSA-N
MW216.17 g/mol
LogP1.82
Rot. Bonds6

About propan-2-yl bis(prop-2-ynyl) phosphate

propan-2-yl bis(prop-2-ynyl) phosphate (PubChem CID 23470653) has the molecular formula C9H13O4P and a molecular weight of 216.17 g/mol. Its IUPAC name is propan-2-yl bis(prop-2-ynyl) phosphate.

Molecular Properties

Compound Namepropan-2-yl bis(prop-2-ynyl) phosphate
PubChem CID23470653
Molecular FormulaC9H13O4P
Molecular Weight216.17 g/mol
Exact Mass216.06
IUPAC Namepropan-2-yl bis(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OC(C)C
InChIInChI=1S/C9H13O4P/c1-5-7-11-14(10,12-8-6-2)13-9(3)4/h1-2,9H,7-8H2,3-4H3
InChIKeyHHVMYKUJAKXQTA-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 propan-2-yl bis(prop-2-ynyl) phosphate?
The IUPAC name of propan-2-yl bis(prop-2-ynyl) phosphate (CID 23470653) is propan-2-yl bis(prop-2-ynyl) phosphate.
What is the SMILES notation for propan-2-yl bis(prop-2-ynyl) phosphate?
The canonical SMILES for propan-2-yl bis(prop-2-ynyl) phosphate is C#CCOP(=O)(OCC#C)OC(C)C.
What is the InChIKey of propan-2-yl bis(prop-2-ynyl) phosphate?
The InChIKey is HHVMYKUJAKXQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4P/c1-5-7-11-14(10,12-8-6-2)13-9(3)4/h1-2,9H,7-8H2,3-4H3.
What are the key properties of propan-2-yl bis(prop-2-ynyl) phosphate?
propan-2-yl bis(prop-2-ynyl) phosphate has a molecular weight of 216.17 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl bis(prop-2-ynyl) phosphate is sourced from PubChem (CID 23470653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).