[1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid

C11H21O7P — CID 54489105

IUPAC[1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid
SMILESCCOC(COC(=O)C(=C(C)C)P(=O)(O)O)OCC
InChIInChI=1S/C11H21O7P/c1-5-16-9(17-6-2)7-18-11(12)10(8(3)4)19(13,14)15/h9H,5-7H2,1-4H3,(H2,13,14,15)
InChIKeyXULWVSLBRMBORS-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.40
Rot. Bonds8

About [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid

[1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid (PubChem CID 54489105) has the molecular formula C11H21O7P and a molecular weight of 296.26 g/mol. Its IUPAC name is [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid
PubChem CID54489105
Molecular FormulaC11H21O7P
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name[1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid
SMILESCCOC(COC(=O)C(=C(C)C)P(=O)(O)O)OCC
InChIInChI=1S/C11H21O7P/c1-5-16-9(17-6-2)7-18-11(12)10(8(3)4)19(13,14)15/h9H,5-7H2,1-4H3,(H2,13,14,15)
InChIKeyXULWVSLBRMBORS-UHFFFAOYSA-N
XLogP1.40
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-diethoxyethyl) pentanedioate
CID 88692204
2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate
CID 143310477
2,2-diethoxyethyl tetradecanoate
CID 156620968
2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane
CID 14740209
[2-[2-(2-acetyloxy-1-ethoxyethoxy)phenoxy]-2-ethoxyethyl] acetate
CID 140556771
2,2-diethoxyethyl butanoate;2-oxoethyl butanoate
CID 161030797
methyl-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phosphinic acid
CID 88872166
[(2R)-2-[(1S,2S)-1-acetyloxy-2-fluoropropoxy]-2-(diethoxyphosphorylmethoxy)ethyl] acetate
CID 122453772
2-(2,2-diethoxyethoxy)butanedioic acid
CID 150684486
5,5-diethoxypentyl 2-methylprop-2-enoate
CID 123206494
4,4-diethoxy-2-methylbutanamide
CID 90312844
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid?
The IUPAC name of [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid (CID 54489105) is [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid.
What is the SMILES notation for [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid?
The canonical SMILES for [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid is CCOC(COC(=O)C(=C(C)C)P(=O)(O)O)OCC.
What is the InChIKey of [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid?
The InChIKey is XULWVSLBRMBORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O7P/c1-5-16-9(17-6-2)7-18-11(12)10(8(3)4)19(13,14)15/h9H,5-7H2,1-4H3,(H2,13,14,15).
What are the key properties of [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid?
[1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid has a molecular weight of 296.26 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-diethoxyethoxy)-3-methyl-1-oxobut-2-en-2-yl]phosphonic acid is sourced from PubChem (CID 54489105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).