[3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid

C13H19O5P — CID 67236891

IUPAC[3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid
SMILESCCC(CC)C(=O)c1cccc(CP(=O)(O)O)c1O
InChIInChI=1S/C13H19O5P/c1-3-9(4-2)12(14)11-7-5-6-10(13(11)15)8-19(16,17)18/h5-7,9,15H,3-4,8H2,1-2H3,(H2,16,17,18)
InChIKeyNPPPSNALZDPCOG-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.69
Rot. Bonds6

About [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid

[3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid (PubChem CID 67236891) has the molecular formula C13H19O5P and a molecular weight of 286.26 g/mol. Its IUPAC name is [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid
PubChem CID67236891
Molecular FormulaC13H19O5P
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name[3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid
SMILESCCC(CC)C(=O)c1cccc(CP(=O)(O)O)c1O
InChIInChI=1S/C13H19O5P/c1-3-9(4-2)12(14)11-7-5-6-10(13(11)15)8-19(16,17)18/h5-7,9,15H,3-4,8H2,1-2H3,(H2,16,17,18)
InChIKeyNPPPSNALZDPCOG-UHFFFAOYSA-N
XLogP2.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid?
The IUPAC name of [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid (CID 67236891) is [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid.
What is the SMILES notation for [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid?
The canonical SMILES for [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid is CCC(CC)C(=O)c1cccc(CP(=O)(O)O)c1O.
What is the InChIKey of [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid?
The InChIKey is NPPPSNALZDPCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O5P/c1-3-9(4-2)12(14)11-7-5-6-10(13(11)15)8-19(16,17)18/h5-7,9,15H,3-4,8H2,1-2H3,(H2,16,17,18).
What are the key properties of [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid?
[3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid has a molecular weight of 286.26 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid is sourced from PubChem (CID 67236891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).