ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate

C17H21NO4 — CID 11312722

IUPACethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate
SMILESCCOC(=O)C(CC(C)CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21NO4/c1-4-11(3)10-14(17(21)22-5-2)18-15(19)12-8-6-7-9-13(12)16(18)20/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyKGSXDBANABARJI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.65
Rot. Bonds6

About ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate

ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate (PubChem CID 11312722) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate
PubChem CID11312722
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate
SMILESCCOC(=O)C(CC(C)CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21NO4/c1-4-11(3)10-14(17(21)22-5-2)18-15(19)12-8-6-7-9-13(12)16(18)20/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyKGSXDBANABARJI-UHFFFAOYSA-N
XLogP2.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phthaloyl-L-glutamic acid
CID 160453
N-Phthaloylglycine
CID 20825
2-Phthalimidobutyrolactone
CID 2783926
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
N-Phthaloyl-DL-glutamic acid
CID 92225
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
Phthalimidoperoxycaproic acid
CID 9860421
Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate?
The IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate (CID 11312722) is ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate.
What is the SMILES notation for ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate?
The canonical SMILES for ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate is CCOC(=O)C(CC(C)CC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate?
The InChIKey is KGSXDBANABARJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-11(3)10-14(17(21)22-5-2)18-15(19)12-8-6-7-9-13(12)16(18)20/h6-9,11,14H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate?
ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate has a molecular weight of 303.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate is sourced from PubChem (CID 11312722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).