6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde

C17H16O — CID 139402521

IUPAC6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde
SMILESCc1ccc2c(c1)CCc1ccccc1C2C=O
InChIInChI=1S/C17H16O/c1-12-6-9-16-14(10-12)8-7-13-4-2-3-5-15(13)17(16)11-18/h2-6,9-11,17H,7-8H2,1H3
InChIKeyYAXQCTJEADOOJT-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.42
Rot. Bonds1

About 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde

6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde (PubChem CID 139402521) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde.

Molecular Properties

Compound Name6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde
PubChem CID139402521
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde
SMILESCc1ccc2c(c1)CCc1ccccc1C2C=O
InChIInChI=1S/C17H16O/c1-12-6-9-16-14(10-12)8-7-13-4-2-3-5-15(13)17(16)11-18/h2-6,9-11,17H,7-8H2,1H3
InChIKeyYAXQCTJEADOOJT-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde?
The IUPAC name of 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde (CID 139402521) is 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde.
What is the SMILES notation for 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde?
The canonical SMILES for 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde is Cc1ccc2c(c1)CCc1ccccc1C2C=O.
What is the InChIKey of 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde?
The InChIKey is YAXQCTJEADOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-12-6-9-16-14(10-12)8-7-13-4-2-3-5-15(13)17(16)11-18/h2-6,9-11,17H,7-8H2,1H3.
What are the key properties of 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde?
6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde is sourced from PubChem (CID 139402521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).