2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione

C18H21NO3 — CID 101149693

IUPAC2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione
SMILESCCCCCCC(C#CCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21NO3/c1-2-3-4-5-9-14(10-8-13-20)19-17(21)15-11-6-7-12-16(15)18(19)22/h6-7,11-12,14,20H,2-5,9,13H2,1H3
InChIKeyULEUJJRYPFGFCS-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.62
Rot. Bonds6

About 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione

2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione (PubChem CID 101149693) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione
PubChem CID101149693
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione
SMILESCCCCCCC(C#CCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21NO3/c1-2-3-4-5-9-14(10-8-13-20)19-17(21)15-11-6-7-12-16(15)18(19)22/h6-7,11-12,14,20H,2-5,9,13H2,1H3
InChIKeyULEUJJRYPFGFCS-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oct-1-yn-3-ylisoindole-1,3-dione
CID 11368854
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-(1-bromoundecyl)isoindole-1,3-dione
CID 146464278
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione
CID 12968542
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid
CID 90770105
2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
CID 122368949
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
CID 163260011
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione (CID 101149693) is 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione is CCCCCCC(C#CCO)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione?
The InChIKey is ULEUJJRYPFGFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-3-4-5-9-14(10-8-13-20)19-17(21)15-11-6-7-12-16(15)18(19)22/h6-7,11-12,14,20H,2-5,9,13H2,1H3.
What are the key properties of 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione?
2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 101149693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).