2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione

C18H29NO2 — CID 67897649

IUPAC2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCCCN1C(=O)C2=CCCCC2C1=O
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-11-14-19-17(20)15-12-9-10-13-16(15)18(19)21/h12,16H,2-11,13-14H2,1H3
InChIKeyXZRCRZXXOKBXGM-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.22
Rot. Bonds9

About 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione

2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione (PubChem CID 67897649) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione
PubChem CID67897649
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCCCN1C(=O)C2=CCCCC2C1=O
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-11-14-19-17(20)15-12-9-10-13-16(15)18(19)21/h12,16H,2-11,13-14H2,1H3
InChIKeyXZRCRZXXOKBXGM-UHFFFAOYSA-N
XLogP4.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione (CID 67897649) is 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione is CCCCCCCCCCN1C(=O)C2=CCCCC2C1=O.
What is the InChIKey of 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione?
The InChIKey is XZRCRZXXOKBXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-11-14-19-17(20)15-12-9-10-13-16(15)18(19)21/h12,16H,2-11,13-14H2,1H3.
What are the key properties of 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione?
2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione has a molecular weight of 291.44 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3a,4,5,6-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67897649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).