[1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium

C11H12O7P+ — CID 88550540

IUPAC[1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium
SMILESC#CCOC(=O)C(O[P+](=O)COC)C(=O)OCC#C
InChIInChI=1S/C11H12O7P/c1-4-6-16-10(12)9(11(13)17-7-5-2)18-19(14)8-15-3/h1-2,9H,6-8H2,3H3/q+1
InChIKeyXQFBZZUEHROGIS-UHFFFAOYSA-N
MW287.18 g/mol
LogP0.07
Rot. Bonds8

About [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium

[1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium (PubChem CID 88550540) has the molecular formula C11H12O7P+ and a molecular weight of 287.18 g/mol. Its IUPAC name is [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium.

Molecular Properties

Compound Name[1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium
PubChem CID88550540
Molecular FormulaC11H12O7P+
Molecular Weight287.18 g/mol
Exact Mass287.03
IUPAC Name[1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium
SMILESC#CCOC(=O)C(O[P+](=O)COC)C(=O)OCC#C
InChIInChI=1S/C11H12O7P/c1-4-6-16-10(12)9(11(13)17-7-5-2)18-19(14)8-15-3/h1-2,9H,6-8H2,3H3/q+1
InChIKeyXQFBZZUEHROGIS-UHFFFAOYSA-N
XLogP0.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 50.07
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-[methoxy(methyl)phosphoryl]oxypropanedioate
CID 88550539
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
prop-2-ynyl 2-chlorobutanoate
CID 527679
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
methoxy-(methoxymethyl)-oxophosphanium
CID 87383663
3-(111C)methoxyprop-1-yne
CID 58004452
prop-2-ynyl 4,6-dimethylheptanoate
CID 164668615

Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium?
The IUPAC name of [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium (CID 88550540) is [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium.
What is the SMILES notation for [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium?
The canonical SMILES for [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium is C#CCOC(=O)C(O[P+](=O)COC)C(=O)OCC#C.
What is the InChIKey of [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium?
The InChIKey is XQFBZZUEHROGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7P/c1-4-6-16-10(12)9(11(13)17-7-5-2)18-19(14)8-15-3/h1-2,9H,6-8H2,3H3/q+1.
What are the key properties of [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium?
[1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium has a molecular weight of 287.18 g/mol, XLogP of 0.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-1,3-bis(prop-2-ynoxy)propan-2-yl]oxy-(methoxymethyl)-oxophosphanium is sourced from PubChem (CID 88550540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).