2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione

C20H29NO3 — CID 139959344

IUPAC2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
SMILESCC(C)(C)COCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H29NO3/c1-20(2,3)15-24-14-10-6-4-5-9-13-21-18(22)16-11-7-8-12-17(16)19(21)23/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3
InChIKeyKYLVODDTCYASAT-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.30
Rot. Bonds9

About 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione

2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione (PubChem CID 139959344) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
PubChem CID139959344
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
SMILESCC(C)(C)COCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H29NO3/c1-20(2,3)15-24-14-10-6-4-5-9-13-21-18(22)16-11-7-8-12-17(16)19(21)23/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3
InChIKeyKYLVODDTCYASAT-UHFFFAOYSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]isoindole-1,3-dione
CID 159105396
2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione
CID 67246592
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]propane-1-sulfonyl chloride
CID 146599056
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
CID 88976080
CID 88976080
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione (CID 139959344) is 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione is CC(C)(C)COCCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione?
The InChIKey is KYLVODDTCYASAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2,3)15-24-14-10-6-4-5-9-13-21-18(22)16-11-7-8-12-17(16)19(21)23/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3.
What are the key properties of 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione?
2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione has a molecular weight of 331.46 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione is sourced from PubChem (CID 139959344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).