2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid

C12H24O10P2 — CID 91605330

IUPAC2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid
SMILESCCOP(=O)(OCC)C(OP(=O)(CC(=O)OC(C)C)OC)C(=O)O
InChIInChI=1S/C12H24O10P2/c1-6-19-24(17,20-7-2)12(11(14)15)22-23(16,18-5)8-10(13)21-9(3)4/h9,12H,6-8H2,1-5H3,(H,14,15)
InChIKeyHBXNIWFEOWOGPQ-UHFFFAOYSA-N
MW390.26 g/mol
LogP2.47
Rot. Bonds12

About 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid

2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid (PubChem CID 91605330) has the molecular formula C12H24O10P2 and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid
PubChem CID91605330
Molecular FormulaC12H24O10P2
Molecular Weight390.26 g/mol
Exact Mass390.08
IUPAC Name2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid
SMILESCCOP(=O)(OCC)C(OP(=O)(CC(=O)OC(C)C)OC)C(=O)O
InChIInChI=1S/C12H24O10P2/c1-6-19-24(17,20-7-2)12(11(14)15)22-23(16,18-5)8-10(13)21-9(3)4/h9,12H,6-8H2,1-5H3,(H,14,15)
InChIKeyHBXNIWFEOWOGPQ-UHFFFAOYSA-N
XLogP2.47
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxyethyl 2-diethoxyphosphorylacetate
CID 88781181
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
methyl 3-diethoxyphosphorylbutanoate
CID 14418068
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
1,2-dimethoxyethane;propan-2-yl hydrogen carbonate
CID 175458709
ethyl 2-diethoxyphosphorylacetate
CID 10911236
3-dimethoxyphosphoryl-2-methylpropanoic acid
CID 88734508
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
CID 173239867
(1S)-1-di(propan-2-yloxy)phosphoryl-2-methoxyethanol
CID 125471706
2-[ethoxy(methyl)phosphoryl]propanoic acid
CID 87306109
tert-butyl 2-dimethoxyphosphorylacetate
CID 4564495
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid?
The IUPAC name of 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid (CID 91605330) is 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid.
What is the SMILES notation for 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid?
The canonical SMILES for 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid is CCOP(=O)(OCC)C(OP(=O)(CC(=O)OC(C)C)OC)C(=O)O.
What is the InChIKey of 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid?
The InChIKey is HBXNIWFEOWOGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O10P2/c1-6-19-24(17,20-7-2)12(11(14)15)22-23(16,18-5)8-10(13)21-9(3)4/h9,12H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid?
2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid has a molecular weight of 390.26 g/mol, XLogP of 2.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-[methoxy-(2-oxo-2-propan-2-yloxyethyl)phosphoryl]oxyacetic acid is sourced from PubChem (CID 91605330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).