(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid

C10H21O6P — CID 88616081

IUPAC(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
SMILESCCOC(=O)C(O)(C(C)(CC)CC)P(=O)(O)O
InChIInChI=1S/C10H21O6P/c1-5-9(4,6-2)10(12,17(13,14)15)8(11)16-7-3/h12H,5-7H2,1-4H3,(H2,13,14,15)
InChIKeyAMNBGFLPAGVWRL-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.24
Rot. Bonds6

About (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid

(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid (PubChem CID 88616081) has the molecular formula C10H21O6P and a molecular weight of 268.25 g/mol. Its IUPAC name is (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
PubChem CID88616081
Molecular FormulaC10H21O6P
Molecular Weight268.25 g/mol
Exact Mass268.11
IUPAC Name(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
SMILESCCOC(=O)C(O)(C(C)(CC)CC)P(=O)(O)O
InChIInChI=1S/C10H21O6P/c1-5-9(4,6-2)10(12,17(13,14)15)8(11)16-7-3/h12H,5-7H2,1-4H3,(H2,13,14,15)
InChIKeyAMNBGFLPAGVWRL-UHFFFAOYSA-N
XLogP1.24
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride
CID 175079860
(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
CID 87331725
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate
CID 57342581
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate
CID 130341585
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid?
The IUPAC name of (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid (CID 88616081) is (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid?
The canonical SMILES for (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid is CCOC(=O)C(O)(C(C)(CC)CC)P(=O)(O)O.
What is the InChIKey of (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid?
The InChIKey is AMNBGFLPAGVWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O6P/c1-5-9(4,6-2)10(12,17(13,14)15)8(11)16-7-3/h12H,5-7H2,1-4H3,(H2,13,14,15).
What are the key properties of (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid?
(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid has a molecular weight of 268.25 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid is sourced from PubChem (CID 88616081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).