3-diethylphosphorylbutanoic acid

C8H17O3P — CID 87463268

IUPAC3-diethylphosphorylbutanoic acid
SMILESCCP(=O)(CC)C(C)CC(=O)O
InChIInChI=1S/C8H17O3P/c1-4-12(11,5-2)7(3)6-8(9)10/h7H,4-6H2,1-3H3,(H,9,10)
InChIKeyNPFMVFYSNRCUBO-UHFFFAOYSA-N
MW192.19 g/mol
LogP2.25
Rot. Bonds5

About 3-diethylphosphorylbutanoic acid

3-diethylphosphorylbutanoic acid (PubChem CID 87463268) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is 3-diethylphosphorylbutanoic acid.

Molecular Properties

Compound Name3-diethylphosphorylbutanoic acid
PubChem CID87463268
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name3-diethylphosphorylbutanoic acid
SMILESCCP(=O)(CC)C(C)CC(=O)O
InChIInChI=1S/C8H17O3P/c1-4-12(11,5-2)7(3)6-8(9)10/h7H,4-6H2,1-3H3,(H,9,10)
InChIKeyNPFMVFYSNRCUBO-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutanoic acid
CID 20849036
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
3,3-bis(dimethylphosphoryl)propanoic acid
CID 155820609
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
CID 90459779
CID 90459779
strontium;hydride;3-methylpentanedioic acid
CID 173490798
hydrazine;3-methylbutanoic acid
CID 175217584
butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 159640307
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
2-methyl-3-phosphonopentanedioic acid
CID 19107762

Frequently Asked Questions

What is the IUPAC name of 3-diethylphosphorylbutanoic acid?
The IUPAC name of 3-diethylphosphorylbutanoic acid (CID 87463268) is 3-diethylphosphorylbutanoic acid.
What is the SMILES notation for 3-diethylphosphorylbutanoic acid?
The canonical SMILES for 3-diethylphosphorylbutanoic acid is CCP(=O)(CC)C(C)CC(=O)O.
What is the InChIKey of 3-diethylphosphorylbutanoic acid?
The InChIKey is NPFMVFYSNRCUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-4-12(11,5-2)7(3)6-8(9)10/h7H,4-6H2,1-3H3,(H,9,10).
What are the key properties of 3-diethylphosphorylbutanoic acid?
3-diethylphosphorylbutanoic acid has a molecular weight of 192.19 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethylphosphorylbutanoic acid is sourced from PubChem (CID 87463268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).