butan-2-yl bis(prop-2-ynoxy)phosphorylformate

C11H15O5P — CID 122645291

IUPACbutan-2-yl bis(prop-2-ynoxy)phosphorylformate
SMILESC#CCOP(=O)(OCC#C)C(=O)OC(C)CC
InChIInChI=1S/C11H15O5P/c1-5-8-14-17(13,15-9-6-2)11(12)16-10(4)7-3/h1-2,10H,7-9H2,3-4H3
InChIKeyFYILMUHKMMTEBA-UHFFFAOYSA-N
MW258.21 g/mol
LogP2.41
Rot. Bonds7

About butan-2-yl bis(prop-2-ynoxy)phosphorylformate

butan-2-yl bis(prop-2-ynoxy)phosphorylformate (PubChem CID 122645291) has the molecular formula C11H15O5P and a molecular weight of 258.21 g/mol. Its IUPAC name is butan-2-yl bis(prop-2-ynoxy)phosphorylformate.

Molecular Properties

Compound Namebutan-2-yl bis(prop-2-ynoxy)phosphorylformate
PubChem CID122645291
Molecular FormulaC11H15O5P
Molecular Weight258.21 g/mol
Exact Mass258.07
IUPAC Namebutan-2-yl bis(prop-2-ynoxy)phosphorylformate
SMILESC#CCOP(=O)(OCC#C)C(=O)OC(C)CC
InChIInChI=1S/C11H15O5P/c1-5-8-14-17(13,15-9-6-2)11(12)16-10(4)7-3/h1-2,10H,7-9H2,3-4H3
InChIKeyFYILMUHKMMTEBA-UHFFFAOYSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 52.41
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'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl bis(prop-2-ynoxy)phosphorylformate?
The IUPAC name of butan-2-yl bis(prop-2-ynoxy)phosphorylformate (CID 122645291) is butan-2-yl bis(prop-2-ynoxy)phosphorylformate.
What is the SMILES notation for butan-2-yl bis(prop-2-ynoxy)phosphorylformate?
The canonical SMILES for butan-2-yl bis(prop-2-ynoxy)phosphorylformate is C#CCOP(=O)(OCC#C)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl bis(prop-2-ynoxy)phosphorylformate?
The InChIKey is FYILMUHKMMTEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O5P/c1-5-8-14-17(13,15-9-6-2)11(12)16-10(4)7-3/h1-2,10H,7-9H2,3-4H3.
What are the key properties of butan-2-yl bis(prop-2-ynoxy)phosphorylformate?
butan-2-yl bis(prop-2-ynoxy)phosphorylformate has a molecular weight of 258.21 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl bis(prop-2-ynoxy)phosphorylformate is sourced from PubChem (CID 122645291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).