1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one

C15H27NO — CID 153115334

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H27NO/c1-2-3-4-9-15(17)16-11-10-13-7-5-6-8-14(13)12-16/h13-14H,2-12H2,1H3
InChIKeyVTTNOQOVFSHDEW-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.61
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one (PubChem CID 153115334) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one
PubChem CID153115334
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H27NO/c1-2-3-4-9-15(17)16-11-10-13-7-5-6-8-14(13)12-16/h13-14H,2-12H2,1H3
InChIKeyVTTNOQOVFSHDEW-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one (CID 153115334) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one is CCCCCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one?
The InChIKey is VTTNOQOVFSHDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-2-3-4-9-15(17)16-11-10-13-7-5-6-8-14(13)12-16/h13-14H,2-12H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-1-one is sourced from PubChem (CID 153115334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).