(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid

C6H13O7P — CID 87331725

IUPAC(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
SMILESCCOC(=O)C(OC)(OC)P(=O)(O)O
InChIInChI=1S/C6H13O7P/c1-4-13-5(7)6(11-2,12-3)14(8,9)10/h4H2,1-3H3,(H2,8,9,10)
InChIKeySUFKEQLJJSRPGS-UHFFFAOYSA-N
MW228.14 g/mol
LogP-0.33
Rot. Bonds5

About (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid

(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid (PubChem CID 87331725) has the molecular formula C6H13O7P and a molecular weight of 228.14 g/mol. Its IUPAC name is (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid.

Molecular Properties

Compound Name(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
PubChem CID87331725
Molecular FormulaC6H13O7P
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
SMILESCCOC(=O)C(OC)(OC)P(=O)(O)O
InChIInChI=1S/C6H13O7P/c1-4-13-5(7)6(11-2,12-3)14(8,9)10/h4H2,1-3H3,(H2,8,9,10)
InChIKeySUFKEQLJJSRPGS-UHFFFAOYSA-N
XLogP-0.33
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 5-0.33
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride
CID 175079860
(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
7-ethoxycarbonyltridecan-7-ylphosphonic acid
CID 87376243
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid
CID 54044871

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid?
The IUPAC name of (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid (CID 87331725) is (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid.
What is the SMILES notation for (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid?
The canonical SMILES for (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid is CCOC(=O)C(OC)(OC)P(=O)(O)O.
What is the InChIKey of (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid?
The InChIKey is SUFKEQLJJSRPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O7P/c1-4-13-5(7)6(11-2,12-3)14(8,9)10/h4H2,1-3H3,(H2,8,9,10).
What are the key properties of (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid?
(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid has a molecular weight of 228.14 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid is sourced from PubChem (CID 87331725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).