cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one

C19H24O3 — CID 159164812

IUPACcyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one
SMILESC1=CCCC=C1.CCC1=C(O)C(=O)C2C3C=CC(CC3)C2O1
InChIInChI=1S/C13H16O3.C6H8/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9;1-2-4-6-5-3-1/h3,5,7-8,10,13-14H,2,4,6H2,1H3;1-4H,5-6H2
InChIKeyKKXZQUSQASVOEO-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.24
Rot. Bonds1

About cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one

cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one (PubChem CID 159164812) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one.

Molecular Properties

Compound Namecyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one
PubChem CID159164812
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Namecyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one
SMILESC1=CCCC=C1.CCC1=C(O)C(=O)C2C3C=CC(CC3)C2O1
InChIInChI=1S/C13H16O3.C6H8/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9;1-2-4-6-5-3-1/h3,5,7-8,10,13-14H,2,4,6H2,1H3;1-4H,5-6H2
InChIKeyKKXZQUSQASVOEO-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one?
The IUPAC name of cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one (CID 159164812) is cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one.
What is the SMILES notation for cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one?
The canonical SMILES for cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one is C1=CCCC=C1.CCC1=C(O)C(=O)C2C3C=CC(CC3)C2O1.
What is the InChIKey of cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one?
The InChIKey is KKXZQUSQASVOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C6H8/c1-2-9-11(14)12(15)10-7-3-5-8(6-4-7)13(10)16-9;1-2-4-6-5-3-1/h3,5,7-8,10,13-14H,2,4,6H2,1H3;1-4H,5-6H2.
What are the key properties of cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one?
cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one has a molecular weight of 300.40 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;4-ethyl-5-hydroxy-3-oxatricyclo[6.2.2.02,7]dodeca-4,9-dien-6-one is sourced from PubChem (CID 159164812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).