3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate

C27H37NO8 — CID 171578910

IUPAC3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(CC(C)(C)C(=O)OC)CC(C)(C)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H37NO8/c1-7-8-14-35-23(31)18(16-26(2,3)24(32)34-6)17-27(4,5)25(33)36-15-13-28-21(29)19-11-9-10-12-20(19)22(28)30/h9-12,18H,7-8,13-17H2,1-6H3
InChIKeyKHWRUWUWWLSOSK-UHFFFAOYSA-N
MW503.59 g/mol
LogP3.79
Rot. Bonds13

About 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate

3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate (PubChem CID 171578910) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate
PubChem CID171578910
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Name3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(CC(C)(C)C(=O)OC)CC(C)(C)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H37NO8/c1-7-8-14-35-23(31)18(16-26(2,3)24(32)34-6)17-27(4,5)25(33)36-15-13-28-21(29)19-11-9-10-12-20(19)22(28)30/h9-12,18H,7-8,13-17H2,1-6H3
InChIKeyKHWRUWUWWLSOSK-UHFFFAOYSA-N
XLogP3.79
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 7984738
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
CID 59482551
butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate
CID 172572308
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate
CID 99803552
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate
CID 56945268
2-(1,3-dioxoisoindol-2-yl)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate (CID 171578910) is 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate is CCCCOC(=O)C(CC(C)(C)C(=O)OC)CC(C)(C)C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate?
The InChIKey is KHWRUWUWWLSOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO8/c1-7-8-14-35-23(31)18(16-26(2,3)24(32)34-6)17-27(4,5)25(33)36-15-13-28-21(29)19-11-9-10-12-20(19)22(28)30/h9-12,18H,7-8,13-17H2,1-6H3.
What are the key properties of 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate?
3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate has a molecular weight of 503.59 g/mol, XLogP of 3.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 171578910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).