2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one

C18H27NO4 — CID 151606550

IUPAC2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one
SMILESCCON1C(=O)c2ccccc2C1(OCC(C)C)OCC(C)C
InChIInChI=1S/C18H27NO4/c1-6-23-19-17(20)15-9-7-8-10-16(15)18(19,21-11-13(2)3)22-12-14(4)5/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyQLPAYMUXKVKMMK-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.55
Rot. Bonds8

About 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one

2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one (PubChem CID 151606550) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one.

Molecular Properties

Compound Name2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one
PubChem CID151606550
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one
SMILESCCON1C(=O)c2ccccc2C1(OCC(C)C)OCC(C)C
InChIInChI=1S/C18H27NO4/c1-6-23-19-17(20)15-9-7-8-10-16(15)18(19,21-11-13(2)3)22-12-14(4)5/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyQLPAYMUXKVKMMK-UHFFFAOYSA-N
XLogP3.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one
CID 162415191
3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one
CID 132523299
2'-methoxyspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 122403145
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
anthracene-9,10-dione;propane
CID 162068050
2-(2-ethoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one
CID 54777902
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
2-(3-amino-2-ethoxypropyl)isoindole-1,3-dione
CID 63071392
4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione
CID 90784140
2-[(2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutoxy]-3-methylbutan-2-yl]isoindole-1,3-dione
CID 10388968
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one?
The IUPAC name of 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one (CID 151606550) is 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one.
What is the SMILES notation for 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one?
The canonical SMILES for 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one is CCON1C(=O)c2ccccc2C1(OCC(C)C)OCC(C)C.
What is the InChIKey of 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one?
The InChIKey is QLPAYMUXKVKMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-23-19-17(20)15-9-7-8-10-16(15)18(19,21-11-13(2)3)22-12-14(4)5/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one?
2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3-bis(2-methylpropoxy)isoindol-1-one is sourced from PubChem (CID 151606550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).