4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C32H59NO2 — CID 141093259

IUPAC4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCCCCCCCCCCCC1CCC(CCCCCCCCCCCC)C2C(=O)NC(=O)C12
InChIInChI=1S/C32H59NO2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-26-28(30-29(27)31(34)33-32(30)35)24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3,(H,33,34,35)
InChIKeyAFTFSNIKLROYAP-UHFFFAOYSA-N
MW489.83 g/mol
LogP9.52
Rot. Bonds22

About 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 141093259) has the molecular formula C32H59NO2 and a molecular weight of 489.83 g/mol. Its IUPAC name is 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID141093259
Molecular FormulaC32H59NO2
Molecular Weight489.83 g/mol
Exact Mass489.45
IUPAC Name4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCCCCCCCCCCCC1CCC(CCCCCCCCCCCC)C2C(=O)NC(=O)C12
InChIInChI=1S/C32H59NO2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-26-28(30-29(27)31(34)33-32(30)35)24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3,(H,33,34,35)
InChIKeyAFTFSNIKLROYAP-UHFFFAOYSA-N
XLogP9.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.83
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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CID 141093247
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CID 91407305
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
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1-heptyl-2-pentylcyclopentane
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1-octyl-2-pentylcyclopentane
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1,2-diheptylcyclopentane
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(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile
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2-hexyl-1,3-thiazolidin-4-one
CID 134090286
nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173272093
3-dodecyloxetan-2-one
CID 165020567

Frequently Asked Questions

What is the IUPAC name of 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 141093259) is 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCCCCCCCCCCCC1CCC(CCCCCCCCCCCC)C2C(=O)NC(=O)C12.
What is the InChIKey of 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is AFTFSNIKLROYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-26-28(30-29(27)31(34)33-32(30)35)24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3,(H,33,34,35).
What are the key properties of 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 489.83 g/mol, XLogP of 9.52, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 141093259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).