5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C17H16O — CID 10537791

IUPAC5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCc1ccc2c(c1)C(=O)c1cc(C)ccc1CC2
InChIInChI=1S/C17H16O/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)17(18)15(13)9-11/h3-6,9-10H,7-8H2,1-2H3
InChIKeyOOPVXPZQXIRXDO-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.63
Rot. Bonds

About 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 10537791) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID10537791
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCc1ccc2c(c1)C(=O)c1cc(C)ccc1CC2
InChIInChI=1S/C17H16O/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)17(18)15(13)9-11/h3-6,9-10H,7-8H2,1-2H3
InChIKeyOOPVXPZQXIRXDO-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 10537791) is 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is Cc1ccc2c(c1)C(=O)c1cc(C)ccc1CC2.
What is the InChIKey of 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is OOPVXPZQXIRXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)17(18)15(13)9-11/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 236.31 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 10537791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).