2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione

C20H27NO4 — CID 46176828

IUPAC2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione
SMILESCCC(CO)C(=O)CCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27NO4/c1-2-15(14-22)18(23)12-6-4-3-5-9-13-21-19(24)16-10-7-8-11-17(16)20(21)25/h7-8,10-11,15,22H,2-6,9,12-14H2,1H3
InChIKeyXQYKNZLOHAAYJY-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.21
Rot. Bonds11

About 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione

2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione (PubChem CID 46176828) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione
PubChem CID46176828
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione
SMILESCCC(CO)C(=O)CCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27NO4/c1-2-15(14-22)18(23)12-6-4-3-5-9-13-21-19(24)16-10-7-8-11-17(16)20(21)25/h7-8,10-11,15,22H,2-6,9,12-14H2,1H3
InChIKeyXQYKNZLOHAAYJY-UHFFFAOYSA-N
XLogP3.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
CID 167549198
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637
2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-(10-pyrazol-1-yldecyl)isoindole-1,3-dione
CID 14662149
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384

Frequently Asked Questions

What is the IUPAC name of 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione?
The IUPAC name of 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione (CID 46176828) is 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione?
The canonical SMILES for 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione is CCC(CO)C(=O)CCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione?
The InChIKey is XQYKNZLOHAAYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-2-15(14-22)18(23)12-6-4-3-5-9-13-21-19(24)16-10-7-8-11-17(16)20(21)25/h7-8,10-11,15,22H,2-6,9,12-14H2,1H3.
What are the key properties of 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione?
2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione has a molecular weight of 345.44 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione is sourced from PubChem (CID 46176828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).