bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate

C14H19O8P — CID 88550846

IUPACbis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate
SMILESC#CCOC(=O)CC(OP(=O)(OCC)OCC)C(=O)OCC#C
InChIInChI=1S/C14H19O8P/c1-5-9-18-13(15)11-12(14(16)19-10-6-2)22-23(17,20-7-3)21-8-4/h1-2,12H,7-11H2,3-4H3
InChIKeyYRWSNXQBBUTFEH-UHFFFAOYSA-N
MW346.27 g/mol
LogP1.30
Rot. Bonds11

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

bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate (PubChem CID 88550846) has the molecular formula C14H19O8P and a molecular weight of 346.27 g/mol. Its IUPAC name is bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate
PubChem CID88550846
Molecular FormulaC14H19O8P
Molecular Weight346.27 g/mol
Exact Mass346.08
IUPAC Namebis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate
SMILESC#CCOC(=O)CC(OP(=O)(OCC)OCC)C(=O)OCC#C
InChIInChI=1S/C14H19O8P/c1-5-9-18-13(15)11-12(14(16)19-10-6-2)22-23(17,20-7-3)21-8-4/h1-2,12H,7-11H2,3-4H3
InChIKeyYRWSNXQBBUTFEH-UHFFFAOYSA-N
XLogP1.30
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate
CID 88549202
bis(2-methoxyethyl) 2-diethoxyphosphoryloxybutanedioate
CID 88550141
bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate
CID 88551000
bis(prop-2-ynyl) 2-formyloxybutanedioate
CID 88549384
bis(prop-2-ynyl) 2-hydroxybutanedioate
CID 13348843
diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate
CID 88550121
prop-2-ynyl 2-ethoxyacetate
CID 14897387
propan-2-yl bis(prop-2-ynyl) phosphate
CID 23470653
bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate
CID 88550539
ethyl prop-2-ynyl hydrogen phosphate;hydrochloride
CID 88748912
prop-2-ynyl 2-chlorobutanoate
CID 527679
prop-2-ynyl dipropoxyphosphorylformate
CID 140749152

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate?
The IUPAC name of bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate (CID 88550846) is bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate.
What is the SMILES notation for bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate?
The canonical SMILES for bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate is C#CCOC(=O)CC(OP(=O)(OCC)OCC)C(=O)OCC#C.
What is the InChIKey of bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate?
The InChIKey is YRWSNXQBBUTFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O8P/c1-5-9-18-13(15)11-12(14(16)19-10-6-2)22-23(17,20-7-3)21-8-4/h1-2,12H,7-11H2,3-4H3.
What are the key properties of bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate?
bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate has a molecular weight of 346.27 g/mol, XLogP of 1.30, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate is sourced from PubChem (CID 88550846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).