ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one

C17H26O — CID 91364576

IUPACethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
SMILESCC.CC.O=C1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C13H14O.2C2H6/c14-13-11-5-6-12(13)8-10-4-2-1-3-9(10)7-11;2*1-2/h1-4,11-12H,5-8H2;2*1-2H3
InChIKeyONBKPOQGALCGRU-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.43
Rot. Bonds

About ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one

ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one (PubChem CID 91364576) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one.

Molecular Properties

Compound Nameethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
PubChem CID91364576
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Nameethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
SMILESCC.CC.O=C1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C13H14O.2C2H6/c14-13-11-5-6-12(13)8-10-4-2-1-3-9(10)7-11;2*1-2/h1-4,11-12H,5-8H2;2*1-2H3
InChIKeyONBKPOQGALCGRU-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one?
The IUPAC name of ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one (CID 91364576) is ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one.
What is the SMILES notation for ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one?
The canonical SMILES for ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one is CC.CC.O=C1C2CCC1Cc1ccccc1C2.
What is the InChIKey of ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one?
The InChIKey is ONBKPOQGALCGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O.2C2H6/c14-13-11-5-6-12(13)8-10-4-2-1-3-9(10)7-11;2*1-2/h1-4,11-12H,5-8H2;2*1-2H3.
What are the key properties of ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one?
ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one has a molecular weight of 246.39 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one is sourced from PubChem (CID 91364576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).