6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione

C19H22O3 — CID 141040292

IUPAC6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
SMILESCCCCCC1CCC2=C(C1)C(=O)C1=CC=CC3OC13C2=O
InChIInChI=1S/C19H22O3/c1-2-3-4-6-12-9-10-13-14(11-12)17(20)15-7-5-8-16-19(15,22-16)18(13)21/h5,7-8,12,16H,2-4,6,9-11H2,1H3
InChIKeyRAKQXEZADXAHGW-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.45
Rot. Bonds4

About 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione

6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione (PubChem CID 141040292) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione.

Molecular Properties

Compound Name6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
PubChem CID141040292
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
SMILESCCCCCC1CCC2=C(C1)C(=O)C1=CC=CC3OC13C2=O
InChIInChI=1S/C19H22O3/c1-2-3-4-6-12-9-10-13-14(11-12)17(20)15-7-5-8-16-19(15,22-16)18(13)21/h5,7-8,12,16H,2-4,6,9-11H2,1H3
InChIKeyRAKQXEZADXAHGW-UHFFFAOYSA-N
XLogP3.45
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione with MolForge

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Related Compounds

Spiro[5,6,7,8-tetrahydronaphthalene-1,2'-oxirane]-2-one
CID 11084410
Nectriatone A
CID 146682558
(3R)-5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104833
1a,2,3,4-Tetrahydronaphtho[1,8a-b]oxiren-8-one
CID 60116994
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)undecan-1-one
CID 88164329
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one
CID 140976032
6-Ethyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
CID 141301065
15-Oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
CID 141437524
4-Pentadecyl-1-oxaspiro[2.5]octa-4,6-dien-8-one
CID 148241057
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one
CID 163360932
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)octadecan-1-one
CID 163360933
5-Cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 23519162

Frequently Asked Questions

What is the IUPAC name of 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione?
The IUPAC name of 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione (CID 141040292) is 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione.
What is the SMILES notation for 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione?
The canonical SMILES for 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione is CCCCCC1CCC2=C(C1)C(=O)C1=CC=CC3OC13C2=O.
What is the InChIKey of 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione?
The InChIKey is RAKQXEZADXAHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-3-4-6-12-9-10-13-14(11-12)17(20)15-7-5-8-16-19(15,22-16)18(13)21/h5,7-8,12,16H,2-4,6,9-11H2,1H3.
What are the key properties of 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione?
6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione has a molecular weight of 298.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione is sourced from PubChem (CID 141040292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).