prop-2-ynyl di(butan-2-yloxy)phosphorylformate

C12H21O5P — CID 122645284

IUPACprop-2-ynyl di(butan-2-yloxy)phosphorylformate
SMILESC#CCOC(=O)P(=O)(OC(C)CC)OC(C)CC
InChIInChI=1S/C12H21O5P/c1-6-9-15-12(13)18(14,16-10(4)7-2)17-11(5)8-3/h1,10-11H,7-9H2,2-5H3
InChIKeyNMOQYDLMWHIZNR-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.58
Rot. Bonds8

About prop-2-ynyl di(butan-2-yloxy)phosphorylformate

prop-2-ynyl di(butan-2-yloxy)phosphorylformate (PubChem CID 122645284) has the molecular formula C12H21O5P and a molecular weight of 276.27 g/mol. Its IUPAC name is prop-2-ynyl di(butan-2-yloxy)phosphorylformate.

Molecular Properties

Compound Nameprop-2-ynyl di(butan-2-yloxy)phosphorylformate
PubChem CID122645284
Molecular FormulaC12H21O5P
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Nameprop-2-ynyl di(butan-2-yloxy)phosphorylformate
SMILESC#CCOC(=O)P(=O)(OC(C)CC)OC(C)CC
InChIInChI=1S/C12H21O5P/c1-6-9-15-12(13)18(14,16-10(4)7-2)17-11(5)8-3/h1,10-11H,7-9H2,2-5H3
InChIKeyNMOQYDLMWHIZNR-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-ynyl di(butan-2-yloxy)phosphorylformate 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 prop-2-ynyl di(butan-2-yloxy)phosphorylformate?
The IUPAC name of prop-2-ynyl di(butan-2-yloxy)phosphorylformate (CID 122645284) is prop-2-ynyl di(butan-2-yloxy)phosphorylformate.
What is the SMILES notation for prop-2-ynyl di(butan-2-yloxy)phosphorylformate?
The canonical SMILES for prop-2-ynyl di(butan-2-yloxy)phosphorylformate is C#CCOC(=O)P(=O)(OC(C)CC)OC(C)CC.
What is the InChIKey of prop-2-ynyl di(butan-2-yloxy)phosphorylformate?
The InChIKey is NMOQYDLMWHIZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O5P/c1-6-9-15-12(13)18(14,16-10(4)7-2)17-11(5)8-3/h1,10-11H,7-9H2,2-5H3.
What are the key properties of prop-2-ynyl di(butan-2-yloxy)phosphorylformate?
prop-2-ynyl di(butan-2-yloxy)phosphorylformate has a molecular weight of 276.27 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl di(butan-2-yloxy)phosphorylformate is sourced from PubChem (CID 122645284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).