propyl bis(prop-2-ynyl) phosphate

C9H13O4P — CID 23470663

IUPACpropyl bis(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OCCC
InChIInChI=1S/C9H13O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h1-2H,6-9H2,3H3
InChIKeyAIKFSRURHOARNU-UHFFFAOYSA-N
MW216.17 g/mol
LogP1.82
Rot. Bonds7

About propyl bis(prop-2-ynyl) phosphate

propyl bis(prop-2-ynyl) phosphate (PubChem CID 23470663) has the molecular formula C9H13O4P and a molecular weight of 216.17 g/mol. Its IUPAC name is propyl bis(prop-2-ynyl) phosphate.

Molecular Properties

Compound Namepropyl bis(prop-2-ynyl) phosphate
PubChem CID23470663
Molecular FormulaC9H13O4P
Molecular Weight216.17 g/mol
Exact Mass216.06
IUPAC Namepropyl bis(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OCCC
InChIInChI=1S/C9H13O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h1-2H,6-9H2,3H3
InChIKeyAIKFSRURHOARNU-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

dichloro prop-2-ynyl phosphate
CID 166457034
propan-2-yl bis(prop-2-ynyl) phosphate
CID 23470653
tert-butyl bis(prop-2-ynyl) phosphate
CID 134297129
but-3-ynyl diethyl phosphate
CID 152673570
tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate
CID 162218576
prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
CID 89235767
prop-2-ynyl dipropoxyphosphorylformate
CID 140749152
diheptyl propyl phosphate
CID 22497721
N-[diethylamino(prop-2-ynoxy)phosphoryl]-N-ethylethanamine
CID 71444753
europium;tributyl phosphate
CID 90187569
tributyl phosphate;trihydrochloride
CID 173157313
terbium;tributyl phosphate
CID 90187591

Frequently Asked Questions

What is the IUPAC name of propyl bis(prop-2-ynyl) phosphate?
The IUPAC name of propyl bis(prop-2-ynyl) phosphate (CID 23470663) is propyl bis(prop-2-ynyl) phosphate.
What is the SMILES notation for propyl bis(prop-2-ynyl) phosphate?
The canonical SMILES for propyl bis(prop-2-ynyl) phosphate is C#CCOP(=O)(OCC#C)OCCC.
What is the InChIKey of propyl bis(prop-2-ynyl) phosphate?
The InChIKey is AIKFSRURHOARNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h1-2H,6-9H2,3H3.
What are the key properties of propyl bis(prop-2-ynyl) phosphate?
propyl bis(prop-2-ynyl) phosphate has a molecular weight of 216.17 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl bis(prop-2-ynyl) phosphate is sourced from PubChem (CID 23470663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).