1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

C16H29NO2 — CID 123839011

IUPAC1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCOC1NCC2CC(OC3CCC(C)CC3)CCC21
InChIInChI=1S/C16H29NO2/c1-11-3-5-13(6-4-11)19-14-7-8-15-12(9-14)10-17-16(15)18-2/h11-17H,3-10H2,1-2H3
InChIKeyMAOBESWQGVCLEM-UHFFFAOYSA-N
MW267.41 g/mol
LogP2.94
Rot. Bonds3

About 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 123839011) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID123839011
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCOC1NCC2CC(OC3CCC(C)CC3)CCC21
InChIInChI=1S/C16H29NO2/c1-11-3-5-13(6-4-11)19-14-7-8-15-12(9-14)10-17-16(15)18-2/h11-17H,3-10H2,1-2H3
InChIKeyMAOBESWQGVCLEM-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 123839011) is 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is COC1NCC2CC(OC3CCC(C)CC3)CCC21.
What is the InChIKey of 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is MAOBESWQGVCLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-11-3-5-13(6-4-11)19-14-7-8-15-12(9-14)10-17-16(15)18-2/h11-17H,3-10H2,1-2H3.
What are the key properties of 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 267.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-(4-methylcyclohexyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 123839011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).