4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

C17H20O — CID 155676565

IUPAC4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESO=C1C=C2CCCCC2C(Cc2ccccc2)C1
InChIInChI=1S/C17H20O/c18-16-11-14-8-4-5-9-17(14)15(12-16)10-13-6-2-1-3-7-13/h1-3,6-7,11,15,17H,4-5,8-10,12H2
InChIKeyOLAMCUODKJZMDG-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.93
Rot. Bonds2

About 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 155676565) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID155676565
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESO=C1C=C2CCCCC2C(Cc2ccccc2)C1
InChIInChI=1S/C17H20O/c18-16-11-14-8-4-5-9-17(14)15(12-16)10-13-6-2-1-3-7-13/h1-3,6-7,11,15,17H,4-5,8-10,12H2
InChIKeyOLAMCUODKJZMDG-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4R,4aR)-4-[dimethyl(phenyl)silyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 134901133
6-benzylcyclodecan-1-one
CID 22319830
(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 124661281
CID 162338619
CID 162338619
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
4-benzyl-3-methylcyclopent-2-en-1-one
CID 130058504
(5R)-5-benzylpyrrolidin-2-one
CID 740530
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
(5R)-4-benzyl-5-methylpyrrolidin-2-one
CID 154981425
(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 102263386
(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
CID 101446934

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 155676565) is 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is O=C1C=C2CCCCC2C(Cc2ccccc2)C1.
What is the InChIKey of 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is OLAMCUODKJZMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O/c18-16-11-14-8-4-5-9-17(14)15(12-16)10-13-6-2-1-3-7-13/h1-3,6-7,11,15,17H,4-5,8-10,12H2.
What are the key properties of 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 240.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 155676565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).