bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate

C13H17O6P — CID 88551000

IUPACbis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate
SMILESC#CCOC(=O)CCC(OP(C)(C)=O)C(=O)OCC#C
InChIInChI=1S/C13H17O6P/c1-5-9-17-12(14)8-7-11(19-20(3,4)16)13(15)18-10-6-2/h1-2,11H,7-10H2,3-4H3
InChIKeyUQUXIIBOOSCJOO-UHFFFAOYSA-N
MW300.25 g/mol
LogP1.04
Rot. Bonds8

About bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate

bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate (PubChem CID 88551000) has the molecular formula C13H17O6P and a molecular weight of 300.25 g/mol. Its IUPAC name is bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate
PubChem CID88551000
Molecular FormulaC13H17O6P
Molecular Weight300.25 g/mol
Exact Mass300.08
IUPAC Namebis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate
SMILESC#CCOC(=O)CCC(OP(C)(C)=O)C(=O)OCC#C
InChIInChI=1S/C13H17O6P/c1-5-9-17-12(14)8-7-11(19-20(3,4)16)13(15)18-10-6-2/h1-2,11H,7-10H2,3-4H3
InChIKeyUQUXIIBOOSCJOO-UHFFFAOYSA-N
XLogP1.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 4,6-dimethylheptanoate
CID 164668615
bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate
CID 88550846
bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate
CID 88550539
bis(prop-2-ynyl) 2-hydroxybutanedioate
CID 13348843
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
bis(prop-2-ynyl) 2-formyloxybutanedioate
CID 88549384
5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
prop-2-ynyl 4-cyanobutanoate
CID 88550712
4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
CID 88616799
prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate
CID 152629296
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
bis(prop-2-ynyl) 2-methoxypropanedioate
CID 88550340

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate?
The IUPAC name of bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate (CID 88551000) is bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate.
What is the SMILES notation for bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate?
The canonical SMILES for bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate is C#CCOC(=O)CCC(OP(C)(C)=O)C(=O)OCC#C.
What is the InChIKey of bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate?
The InChIKey is UQUXIIBOOSCJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O6P/c1-5-9-17-12(14)8-7-11(19-20(3,4)16)13(15)18-10-6-2/h1-2,11H,7-10H2,3-4H3.
What are the key properties of bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate?
bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate has a molecular weight of 300.25 g/mol, XLogP of 1.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate is sourced from PubChem (CID 88551000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).