bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate

C11H13O7P — CID 88550539

IUPACbis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate
SMILESC#CCOC(=O)C(OP(C)(=O)OC)C(=O)OCC#C
InChIInChI=1S/C11H13O7P/c1-5-7-16-10(12)9(11(13)17-8-6-2)18-19(4,14)15-3/h1-2,9H,7-8H2,3-4H3
InChIKeyXQICDSVWBHDEPW-UHFFFAOYSA-N
MW288.19 g/mol
LogP0.19
Rot. Bonds7

About bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate

bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate (PubChem CID 88550539) has the molecular formula C11H13O7P and a molecular weight of 288.19 g/mol. Its IUPAC name is bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate
PubChem CID88550539
Molecular FormulaC11H13O7P
Molecular Weight288.19 g/mol
Exact Mass288.04
IUPAC Namebis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate
SMILESC#CCOC(=O)C(OP(C)(=O)OC)C(=O)OCC#C
InChIInChI=1S/C11H13O7P/c1-5-7-16-10(12)9(11(13)17-8-6-2)18-19(4,14)15-3/h1-2,9H,7-8H2,3-4H3
InChIKeyXQICDSVWBHDEPW-UHFFFAOYSA-N
XLogP0.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-ynyl) 2-methoxypropanedioate
CID 88550340
bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate
CID 88551000
prop-2-ynyl 2-chlorobutanoate
CID 527679
[1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium
CID 88550540
prop-2-ynyl (2R)-2-methoxycarbonyloxypropanoate
CID 88616849
prop-2-ynyl 2-methoxycarbonyloxypropanoate
CID 88549091
prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 87164719
bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate
CID 88550846
bis(prop-2-ynyl) 2-hydroxybutanedioate
CID 13348843
2-methoxyethyl 2-prop-2-ynoxycarbonyloxypropanoate
CID 88550156
4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate
CID 10751006
2-prop-2-ynoxyprop-1-ene
CID 15853200

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate?
The IUPAC name of bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate (CID 88550539) is bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate.
What is the SMILES notation for bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate?
The canonical SMILES for bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate is C#CCOC(=O)C(OP(C)(=O)OC)C(=O)OCC#C.
What is the InChIKey of bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate?
The InChIKey is XQICDSVWBHDEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O7P/c1-5-7-16-10(12)9(11(13)17-8-6-2)18-19(4,14)15-3/h1-2,9H,7-8H2,3-4H3.
What are the key properties of bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate?
bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate has a molecular weight of 288.19 g/mol, XLogP of 0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 2-[methoxy(methyl)phosphoryl]oxypropanedioate is sourced from PubChem (CID 88550539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).