5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one

C20H33NO — CID 138726243

IUPAC5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one
SMILESC/C(=C\CCC(C)(C)C1=CCC2C(=O)NCC2C1)C(C)(C)C
InChIInChI=1S/C20H33NO/c1-14(19(2,3)4)8-7-11-20(5,6)16-9-10-17-15(12-16)13-21-18(17)22/h8-9,15,17H,7,10-13H2,1-6H3,(H,21,22)/b14-8+
InChIKeyNDTVINGYBCFXST-RIYZIHGNSA-N
MW303.49 g/mol
LogP4.87
Rot. Bonds4

About 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one

5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one (PubChem CID 138726243) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one
PubChem CID138726243
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one
SMILESC/C(=C\CCC(C)(C)C1=CCC2C(=O)NCC2C1)C(C)(C)C
InChIInChI=1S/C20H33NO/c1-14(19(2,3)4)8-7-11-20(5,6)16-9-10-17-15(12-16)13-21-18(17)22/h8-9,15,17H,7,10-13H2,1-6H3,(H,21,22)/b14-8+
InChIKeyNDTVINGYBCFXST-RIYZIHGNSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The IUPAC name of 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one (CID 138726243) is 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one is C/C(=C\CCC(C)(C)C1=CCC2C(=O)NCC2C1)C(C)(C)C.
What is the InChIKey of 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The InChIKey is NDTVINGYBCFXST-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H33NO/c1-14(19(2,3)4)8-7-11-20(5,6)16-9-10-17-15(12-16)13-21-18(17)22/h8-9,15,17H,7,10-13H2,1-6H3,(H,21,22)/b14-8+.
What are the key properties of 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one has a molecular weight of 303.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-2,3,3a,4,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 138726243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).