9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde

C16H12O2 — CID 19958800

IUPAC9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde
SMILESO=CC1c2ccccc2CC(=O)c2ccccc21
InChIInChI=1S/C16H12O2/c17-10-15-12-6-2-1-5-11(12)9-16(18)14-8-4-3-7-13(14)15/h1-8,10,15H,9H2
InChIKeyJOQPCVGPAPQBOZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.76
Rot. Bonds1

About 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde

9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde (PubChem CID 19958800) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde.

Molecular Properties

Compound Name9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde
PubChem CID19958800
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde
SMILESO=CC1c2ccccc2CC(=O)c2ccccc21
InChIInChI=1S/C16H12O2/c17-10-15-12-6-2-1-5-11(12)9-16(18)14-8-4-3-7-13(14)15/h1-8,10,15H,9H2
InChIKeyJOQPCVGPAPQBOZ-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde?
The IUPAC name of 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde (CID 19958800) is 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde.
What is the SMILES notation for 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde?
The canonical SMILES for 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde is O=CC1c2ccccc2CC(=O)c2ccccc21.
What is the InChIKey of 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde?
The InChIKey is JOQPCVGPAPQBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c17-10-15-12-6-2-1-5-11(12)9-16(18)14-8-4-3-7-13(14)15/h1-8,10,15H,9H2.
What are the key properties of 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde?
9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde has a molecular weight of 236.27 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde is sourced from PubChem (CID 19958800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).