2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one

C29H49NO3 — CID 167021975

IUPAC2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)N1Cc2ccccc2C1=O
InChIInChI=1S/C29H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-33-25-27(24-31)30-23-26-20-17-18-21-28(26)29(30)32/h17-18,20-21,27,31H,2-16,19,22-25H2,1H3
InChIKeyBRERQCVRMPYDIT-UHFFFAOYSA-N
MW459.72 g/mol
LogP7.28
Rot. Bonds21

About 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one

2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one (PubChem CID 167021975) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one
PubChem CID167021975
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Name2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)N1Cc2ccccc2C1=O
InChIInChI=1S/C29H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-33-25-27(24-31)30-23-26-20-17-18-21-28(26)29(30)32/h17-18,20-21,27,31H,2-16,19,22-25H2,1H3
InChIKeyBRERQCVRMPYDIT-UHFFFAOYSA-N
XLogP7.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]-3H-isoindol-1-one
CID 163260144
[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate
CID 175428172
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
CID 163260011
1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol
CID 54304810
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propoxy]phosphoryl]oxybutan-2-yl] cyanate
CID 174005932
2-nonyl-3H-isoindol-1-one
CID 132543397
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937396
2-butan-2-yl-3H-isoindol-1-one;ethane
CID 177036147
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one (CID 167021975) is 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one is CCCCCCCCCCCCCCCCCCOCC(CO)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one?
The InChIKey is BRERQCVRMPYDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-33-25-27(24-31)30-23-26-20-17-18-21-28(26)29(30)32/h17-18,20-21,27,31H,2-16,19,22-25H2,1H3.
What are the key properties of 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one?
2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one has a molecular weight of 459.72 g/mol, XLogP of 7.28, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167021975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).