(1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione

C18H27NO2 — CID 135061352

IUPAC(1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione
SMILESC=CC1=C(CCCCCC)[C@@H]2[C@H]1C(=O)C(=O)N2C(C)(C)C
InChIInChI=1S/C18H27NO2/c1-6-8-9-10-11-13-12(7-2)14-15(13)19(18(3,4)5)17(21)16(14)20/h7,14-15H,2,6,8-11H2,1,3-5H3/t14-,15+/m0/s1
InChIKeyVLEWMHICMYRAFS-LSDHHAIUSA-N
MW289.42 g/mol
LogP3.65
Rot. Bonds6

About (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione

(1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione (PubChem CID 135061352) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione.

Molecular Properties

Compound Name(1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione
PubChem CID135061352
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione
SMILESC=CC1=C(CCCCCC)[C@@H]2[C@H]1C(=O)C(=O)N2C(C)(C)C
InChIInChI=1S/C18H27NO2/c1-6-8-9-10-11-13-12(7-2)14-15(13)19(18(3,4)5)17(21)16(14)20/h7,14-15H,2,6,8-11H2,1,3-5H3/t14-,15+/m0/s1
InChIKeyVLEWMHICMYRAFS-LSDHHAIUSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione with MolForge

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Related Compounds

(5S)-3-acetyl-1-(3,7-dimethyloct-6-enyl)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 90912390
(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione
CID 91569698
3-Acetyl-1-(3,7-dimethyloct-6-enyl)-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 123851915

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione?
The IUPAC name of (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione (CID 135061352) is (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione.
What is the SMILES notation for (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione?
The canonical SMILES for (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione is C=CC1=C(CCCCCC)[C@@H]2[C@H]1C(=O)C(=O)N2C(C)(C)C.
What is the InChIKey of (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione?
The InChIKey is VLEWMHICMYRAFS-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27NO2/c1-6-8-9-10-11-13-12(7-2)14-15(13)19(18(3,4)5)17(21)16(14)20/h7,14-15H,2,6,8-11H2,1,3-5H3/t14-,15+/m0/s1.
What are the key properties of (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione?
(1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione has a molecular weight of 289.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione is sourced from PubChem (CID 135061352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).