12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid

C20H30NO5P — CID 67078811

IUPAC12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C20H30NO5P/c22-19-17-13-9-10-14-18(17)20(23)21(19)15-11-7-5-3-1-2-4-6-8-12-16-27(24,25)26/h9-10,13-14H,1-8,11-12,15-16H2,(H2,24,25,26)
InChIKeyOJMMOOWBYYYNFK-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.36
Rot. Bonds13

About 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid

12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid (PubChem CID 67078811) has the molecular formula C20H30NO5P and a molecular weight of 395.44 g/mol. Its IUPAC name is 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid.

Molecular Properties

Compound Name12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
PubChem CID67078811
Molecular FormulaC20H30NO5P
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C20H30NO5P/c22-19-17-13-9-10-14-18(17)20(23)21(19)15-11-7-5-3-1-2-4-6-8-12-16-27(24,25)26/h9-10,13-14H,1-8,11-12,15-16H2,(H2,24,25,26)
InChIKeyOJMMOOWBYYYNFK-UHFFFAOYSA-N
XLogP4.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
CID 91175779
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157

Frequently Asked Questions

What is the IUPAC name of 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid?
The IUPAC name of 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid (CID 67078811) is 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid.
What is the SMILES notation for 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid?
The canonical SMILES for 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid is O=C1c2ccccc2C(=O)N1CCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid?
The InChIKey is OJMMOOWBYYYNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO5P/c22-19-17-13-9-10-14-18(17)20(23)21(19)15-11-7-5-3-1-2-4-6-8-12-16-27(24,25)26/h9-10,13-14H,1-8,11-12,15-16H2,(H2,24,25,26).
What are the key properties of 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid?
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid has a molecular weight of 395.44 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid is sourced from PubChem (CID 67078811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).