tert-butyl bis(prop-2-ynyl) phosphate

C10H15O4P — CID 134297129

IUPACtert-butyl bis(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OC(C)(C)C
InChIInChI=1S/C10H15O4P/c1-6-8-12-15(11,13-9-7-2)14-10(3,4)5/h1-2H,8-9H2,3-5H3
InChIKeyCTORMIIIYMHCNR-UHFFFAOYSA-N
MW230.20 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl bis(prop-2-ynyl) phosphate

tert-butyl bis(prop-2-ynyl) phosphate (PubChem CID 134297129) has the molecular formula C10H15O4P and a molecular weight of 230.20 g/mol. Its IUPAC name is tert-butyl bis(prop-2-ynyl) phosphate.

Molecular Properties

Compound Nametert-butyl bis(prop-2-ynyl) phosphate
PubChem CID134297129
Molecular FormulaC10H15O4P
Molecular Weight230.20 g/mol
Exact Mass230.07
IUPAC Nametert-butyl bis(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OC(C)(C)C
InChIInChI=1S/C10H15O4P/c1-6-8-12-15(11,13-9-7-2)14-10(3,4)5/h1-2H,8-9H2,3-5H3
InChIKeyCTORMIIIYMHCNR-UHFFFAOYSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 52.21
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'}

Analyze tert-butyl bis(prop-2-ynyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl bis(prop-2-ynyl) phosphate?
The IUPAC name of tert-butyl bis(prop-2-ynyl) phosphate (CID 134297129) is tert-butyl bis(prop-2-ynyl) phosphate.
What is the SMILES notation for tert-butyl bis(prop-2-ynyl) phosphate?
The canonical SMILES for tert-butyl bis(prop-2-ynyl) phosphate is C#CCOP(=O)(OCC#C)OC(C)(C)C.
What is the InChIKey of tert-butyl bis(prop-2-ynyl) phosphate?
The InChIKey is CTORMIIIYMHCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O4P/c1-6-8-12-15(11,13-9-7-2)14-10(3,4)5/h1-2H,8-9H2,3-5H3.
What are the key properties of tert-butyl bis(prop-2-ynyl) phosphate?
tert-butyl bis(prop-2-ynyl) phosphate has a molecular weight of 230.20 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl bis(prop-2-ynyl) phosphate is sourced from PubChem (CID 134297129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).