methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate

C16H19NO4 — CID 101207744

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
SMILESCCCCCC(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-3-4-5-10-13(16(20)21-2)17-14(18)11-8-6-7-9-12(11)15(17)19/h6-9,13H,3-5,10H2,1-2H3
InChIKeyRNHXJTJQYMSRGN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.40
Rot. Bonds6

About methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate

methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate (PubChem CID 101207744) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
PubChem CID101207744
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
SMILESCCCCCC(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-3-4-5-10-13(16(20)21-2)17-14(18)11-8-6-7-9-12(11)15(17)19/h6-9,13H,3-5,10H2,1-2H3
InChIKeyRNHXJTJQYMSRGN-UHFFFAOYSA-N
XLogP2.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 102466667
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
CID 6566714
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylidenepentanoate
CID 10912681
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate (CID 101207744) is methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate is CCCCCC(C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate?
The InChIKey is RNHXJTJQYMSRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-4-5-10-13(16(20)21-2)17-14(18)11-8-6-7-9-12(11)15(17)19/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate has a molecular weight of 289.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate is sourced from PubChem (CID 101207744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).