3-butoxy-2-octoxy-3H-isoindol-1-one

C20H31NO3 — CID 142724210

IUPAC3-butoxy-2-octoxy-3H-isoindol-1-one
SMILESCCCCCCCCON1C(=O)c2ccccc2C1OCCCC
InChIInChI=1S/C20H31NO3/c1-3-5-7-8-9-12-16-24-21-19(22)17-13-10-11-14-18(17)20(21)23-15-6-4-2/h10-11,13-14,20H,3-9,12,15-16H2,1-2H3
InChIKeyKTZIFLLYAGRLEM-UHFFFAOYSA-N
MW333.47 g/mol
LogP5.25
Rot. Bonds12

About 3-butoxy-2-octoxy-3H-isoindol-1-one

3-butoxy-2-octoxy-3H-isoindol-1-one (PubChem CID 142724210) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 3-butoxy-2-octoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name3-butoxy-2-octoxy-3H-isoindol-1-one
PubChem CID142724210
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name3-butoxy-2-octoxy-3H-isoindol-1-one
SMILESCCCCCCCCON1C(=O)c2ccccc2C1OCCCC
InChIInChI=1S/C20H31NO3/c1-3-5-7-8-9-12-16-24-21-19(22)17-13-10-11-14-18(17)20(21)23-15-6-4-2/h10-11,13-14,20H,3-9,12,15-16H2,1-2H3
InChIKeyKTZIFLLYAGRLEM-UHFFFAOYSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-octoxy-3H-isoindol-1-one?
The IUPAC name of 3-butoxy-2-octoxy-3H-isoindol-1-one (CID 142724210) is 3-butoxy-2-octoxy-3H-isoindol-1-one.
What is the SMILES notation for 3-butoxy-2-octoxy-3H-isoindol-1-one?
The canonical SMILES for 3-butoxy-2-octoxy-3H-isoindol-1-one is CCCCCCCCON1C(=O)c2ccccc2C1OCCCC.
What is the InChIKey of 3-butoxy-2-octoxy-3H-isoindol-1-one?
The InChIKey is KTZIFLLYAGRLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-5-7-8-9-12-16-24-21-19(22)17-13-10-11-14-18(17)20(21)23-15-6-4-2/h10-11,13-14,20H,3-9,12,15-16H2,1-2H3.
What are the key properties of 3-butoxy-2-octoxy-3H-isoindol-1-one?
3-butoxy-2-octoxy-3H-isoindol-1-one has a molecular weight of 333.47 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-octoxy-3H-isoindol-1-one is sourced from PubChem (CID 142724210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).