3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene

C10H13O3P — CID 175439589

IUPAC3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene
SMILESC#CCOP(=O)(CC#C)OC(C)C=C
InChIInChI=1S/C10H13O3P/c1-5-8-12-14(11,9-6-2)13-10(4)7-3/h1-2,7,10H,3,8-9H2,4H3
InChIKeyUOABMUFJGPSVGQ-UHFFFAOYSA-N
MW212.18 g/mol
LogP2.05
Rot. Bonds6

About 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene

3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene (PubChem CID 175439589) has the molecular formula C10H13O3P and a molecular weight of 212.18 g/mol. Its IUPAC name is 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene.

Molecular Properties

Compound Name3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene
PubChem CID175439589
Molecular FormulaC10H13O3P
Molecular Weight212.18 g/mol
Exact Mass212.06
IUPAC Name3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene
SMILESC#CCOP(=O)(CC#C)OC(C)C=C
InChIInChI=1S/C10H13O3P/c1-5-8-12-14(11,9-6-2)13-10(4)7-3/h1-2,7,10H,3,8-9H2,4H3
InChIKeyUOABMUFJGPSVGQ-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene?
The IUPAC name of 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene (CID 175439589) is 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene.
What is the SMILES notation for 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene?
The canonical SMILES for 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene is C#CCOP(=O)(CC#C)OC(C)C=C.
What is the InChIKey of 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene?
The InChIKey is UOABMUFJGPSVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O3P/c1-5-8-12-14(11,9-6-2)13-10(4)7-3/h1-2,7,10H,3,8-9H2,4H3.
What are the key properties of 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene?
3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene has a molecular weight of 212.18 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene is sourced from PubChem (CID 175439589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).