(1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one

C13H22O — CID 11816400

IUPAC(1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one
SMILESCCCCC[C@]12CCCC[C@H]1CC2=O
InChIInChI=1S/C13H22O/c1-2-3-5-8-13-9-6-4-7-11(13)10-12(13)14/h11H,2-10H2,1H3/t11-,13-/m0/s1
InChIKeyLNLJEIWLFLMELR-AAEUAGOBSA-N
MW194.32 g/mol
LogP3.72
Rot. Bonds4

About (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one

(1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one (PubChem CID 11816400) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one
PubChem CID11816400
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one
SMILESCCCCC[C@]12CCCC[C@H]1CC2=O
InChIInChI=1S/C13H22O/c1-2-3-5-8-13-9-6-4-7-11(13)10-12(13)14/h11H,2-10H2,1H3/t11-,13-/m0/s1
InChIKeyLNLJEIWLFLMELR-AAEUAGOBSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.72
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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Related Compounds

4-tert-Butylcyclohexanone
CID 7392
Isopinocamphone
CID 84532
3-Pinanone
CID 11038
Pinocamphone
CID 6427105
Nopinone
CID 32735
4-tert-Pentylcyclohexanone
CID 27941
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
(1R,5S)-6,6-Dimethylbicyclo[3.1.1]heptan-2-one
CID 10313167
4-(2,6,6-Trimethylcyclohexyl)butan-2-one
CID 110787
Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-
CID 114442
(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 10329459

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one (CID 11816400) is (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one is CCCCC[C@]12CCCC[C@H]1CC2=O.
What is the InChIKey of (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one?
The InChIKey is LNLJEIWLFLMELR-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-5-8-13-9-6-4-7-11(13)10-12(13)14/h11H,2-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one?
(1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one has a molecular weight of 194.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-pentylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 11816400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).