1-cyclododecyl-3-methyl-2H-isoindole

C21H31N — CID 173177234

IUPAC1-cyclododecyl-3-methyl-2H-isoindole
SMILESCc1[nH]c(C2CCCCCCCCCCC2)c2ccccc12
InChIInChI=1S/C21H31N/c1-17-19-15-11-12-16-20(19)21(22-17)18-13-9-7-5-3-2-4-6-8-10-14-18/h11-12,15-16,18,22H,2-10,13-14H2,1H3
InChIKeyWVKOLWGSHPPPLY-UHFFFAOYSA-N
MW297.49 g/mol
LogP6.86
Rot. Bonds1

About 1-cyclododecyl-3-methyl-2H-isoindole

1-cyclododecyl-3-methyl-2H-isoindole (PubChem CID 173177234) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-cyclododecyl-3-methyl-2H-isoindole.

Molecular Properties

Compound Name1-cyclododecyl-3-methyl-2H-isoindole
PubChem CID173177234
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name1-cyclododecyl-3-methyl-2H-isoindole
SMILESCc1[nH]c(C2CCCCCCCCCCC2)c2ccccc12
InChIInChI=1S/C21H31N/c1-17-19-15-11-12-16-20(19)21(22-17)18-13-9-7-5-3-2-4-6-8-10-14-18/h11-12,15-16,18,22H,2-10,13-14H2,1H3
InChIKeyWVKOLWGSHPPPLY-UHFFFAOYSA-N
XLogP6.86
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-methyl-2H-isoindole?
The IUPAC name of 1-cyclododecyl-3-methyl-2H-isoindole (CID 173177234) is 1-cyclododecyl-3-methyl-2H-isoindole.
What is the SMILES notation for 1-cyclododecyl-3-methyl-2H-isoindole?
The canonical SMILES for 1-cyclododecyl-3-methyl-2H-isoindole is Cc1[nH]c(C2CCCCCCCCCCC2)c2ccccc12.
What is the InChIKey of 1-cyclododecyl-3-methyl-2H-isoindole?
The InChIKey is WVKOLWGSHPPPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-17-19-15-11-12-16-20(19)21(22-17)18-13-9-7-5-3-2-4-6-8-10-14-18/h11-12,15-16,18,22H,2-10,13-14H2,1H3.
What are the key properties of 1-cyclododecyl-3-methyl-2H-isoindole?
1-cyclododecyl-3-methyl-2H-isoindole has a molecular weight of 297.49 g/mol, XLogP of 6.86, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-methyl-2H-isoindole is sourced from PubChem (CID 173177234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).