3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one

C17H27NO — CID 167307394

IUPAC3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one
SMILESCCCCC(C)c1cc2c([nH]c1=O)CCCCCC2
InChIInChI=1S/C17H27NO/c1-3-4-9-13(2)15-12-14-10-7-5-6-8-11-16(14)18-17(15)19/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyIOZZWRCHKQCEOO-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.33
Rot. Bonds4

About 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one

3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one (PubChem CID 167307394) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one.

Molecular Properties

Compound Name3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one
PubChem CID167307394
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one
SMILESCCCCC(C)c1cc2c([nH]c1=O)CCCCCC2
InChIInChI=1S/C17H27NO/c1-3-4-9-13(2)15-12-14-10-7-5-6-8-11-16(14)18-17(15)19/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyIOZZWRCHKQCEOO-UHFFFAOYSA-N
XLogP4.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one?
The IUPAC name of 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one (CID 167307394) is 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one.
What is the SMILES notation for 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one?
The canonical SMILES for 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one is CCCCC(C)c1cc2c([nH]c1=O)CCCCCC2.
What is the InChIKey of 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one?
The InChIKey is IOZZWRCHKQCEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-4-9-13(2)15-12-14-10-7-5-6-8-11-16(14)18-17(15)19/h12-13H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one?
3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one has a molecular weight of 261.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-yl-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one is sourced from PubChem (CID 167307394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).