4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H27NO2 — CID 141462977

IUPAC4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCC(CCC)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H27NO2/c1-3-5-7-12(6-4-2)11-19-17(20)15-13-8-9-14(10-13)16(15)18(19)21/h8-9,12-16H,3-7,10-11H2,1-2H3
InChIKeyRBAJWLRQWAFRSP-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.40
Rot. Bonds7

About 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 141462977) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID141462977
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCC(CCC)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H27NO2/c1-3-5-7-12(6-4-2)11-19-17(20)15-13-8-9-14(10-13)16(15)18(19)21/h8-9,12-16H,3-7,10-11H2,1-2H3
InChIKeyRBAJWLRQWAFRSP-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 141462977) is 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCC(CCC)CN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RBAJWLRQWAFRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-5-7-12(6-4-2)11-19-17(20)15-13-8-9-14(10-13)16(15)18(19)21/h8-9,12-16H,3-7,10-11H2,1-2H3.
What are the key properties of 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 289.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 141462977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).