6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C17H16O — CID 22117289

IUPAC6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESCCc1ccc2c(c1)CCc1ccccc1C2=O
InChIInChI=1S/C17H16O/c1-2-12-7-10-16-14(11-12)9-8-13-5-3-4-6-15(13)17(16)18/h3-7,10-11H,2,8-9H2,1H3
InChIKeyIZCUACRDEAWBDU-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.58
Rot. Bonds1

About 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 22117289) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.

Molecular Properties

Compound Name6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID22117289
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESCCc1ccc2c(c1)CCc1ccccc1C2=O
InChIInChI=1S/C17H16O/c1-2-12-7-10-16-14(11-12)9-8-13-5-3-4-6-15(13)17(16)18/h3-7,10-11H,2,8-9H2,1H3
InChIKeyIZCUACRDEAWBDU-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The IUPAC name of 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 22117289) is 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.
What is the SMILES notation for 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The canonical SMILES for 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is CCc1ccc2c(c1)CCc1ccccc1C2=O.
What is the InChIKey of 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is IZCUACRDEAWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-2-12-7-10-16-14(11-12)9-8-13-5-3-4-6-15(13)17(16)18/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 236.31 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 22117289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).