2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid

C10H21O5P — CID 173238819

IUPAC2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid
SMILESCCC(CC)(C(=O)O)C(C)(C)CP(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-5-10(6-2,8(11)12)9(3,4)7-16(13,14)15/h5-7H2,1-4H3,(H,11,12)(H2,13,14,15)
InChIKeyYVMIAXRVIPPJCZ-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.08
Rot. Bonds6

About 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid

2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid (PubChem CID 173238819) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid
PubChem CID173238819
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid
SMILESCCC(CC)(C(=O)O)C(C)(C)CP(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-5-10(6-2,8(11)12)9(3,4)7-16(13,14)15/h5-7H2,1-4H3,(H,11,12)(H2,13,14,15)
InChIKeyYVMIAXRVIPPJCZ-UHFFFAOYSA-N
XLogP2.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetraethylbutanedioic acid
CID 23424098
2-tert-butyl-2-ethyl-4,4-dimethylpentanoic acid
CID 123370825
2-(aminomethyl)-2-ethyl-3-fluoro-3-methylbutanoic acid
CID 105436909
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2-hydroxy-2-phosphonobutanoic acid
CID 22117039
3-(phosphonomethyl)pentane-3-sulfonic acid
CID 88642729
2,2,3-triethyl-3-methoxycarbonylpentanoic acid
CID 171384079
2,2-diphosphonobutane-1,1,1-tricarboxylic acid
CID 54125067
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
2-amino-2-(phosphonomethyl)dodecanoic acid
CID 151787801
2,2,3,3,4-pentaethylhexanoic acid
CID 141157055
2-bromo-2-(2-methylbutan-2-yl)propanedioic acid
CID 12673913

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid?
The IUPAC name of 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid (CID 173238819) is 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid.
What is the SMILES notation for 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid?
The canonical SMILES for 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid is CCC(CC)(C(=O)O)C(C)(C)CP(=O)(O)O.
What is the InChIKey of 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid?
The InChIKey is YVMIAXRVIPPJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-5-10(6-2,8(11)12)9(3,4)7-16(13,14)15/h5-7H2,1-4H3,(H,11,12)(H2,13,14,15).
What are the key properties of 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid?
2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid has a molecular weight of 252.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid is sourced from PubChem (CID 173238819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).