9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one

C18H33NO3 — CID 141420885

IUPAC9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one
SMILESCC(C)C1COCCCCOC2CCC(CCC(=O)N1)CC2
InChIInChI=1S/C18H33NO3/c1-14(2)17-13-21-11-3-4-12-22-16-8-5-15(6-9-16)7-10-18(20)19-17/h14-17H,3-13H2,1-2H3,(H,19,20)
InChIKeyCGDSODSWCKEFFP-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.29
Rot. Bonds1

About 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one

9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one (PubChem CID 141420885) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one.

Molecular Properties

Compound Name9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one
PubChem CID141420885
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one
SMILESCC(C)C1COCCCCOC2CCC(CCC(=O)N1)CC2
InChIInChI=1S/C18H33NO3/c1-14(2)17-13-21-11-3-4-12-22-16-8-5-15(6-9-16)7-10-18(20)19-17/h14-17H,3-13H2,1-2H3,(H,19,20)
InChIKeyCGDSODSWCKEFFP-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one?
The IUPAC name of 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one (CID 141420885) is 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one.
What is the SMILES notation for 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one?
The canonical SMILES for 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one is CC(C)C1COCCCCOC2CCC(CCC(=O)N1)CC2.
What is the InChIKey of 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one?
The InChIKey is CGDSODSWCKEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-14(2)17-13-21-11-3-4-12-22-16-8-5-15(6-9-16)7-10-18(20)19-17/h14-17H,3-13H2,1-2H3,(H,19,20).
What are the key properties of 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one?
9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one has a molecular weight of 311.47 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one is sourced from PubChem (CID 141420885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).