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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Related Compounds

tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
CID 5260406
(7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione
CID 15857415
1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one
CID 103970906
3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octan-8-one
CID 73094979
2,3-dihydro-1H-inden-2-amine;ethane
CID 142154792
2,3-dihydro-1H-inden-2-ylmethanol;ethane
CID 91145840
2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
CID 85416219
methane;2-methyl-2,3-dihydro-1H-indene
CID 142040721
2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 159665212
4-cyclopropyl-6-(2,3-dihydro-1H-inden-2-yl)-1,3,5-triazin-2-amine
CID 65404523
ethane;tricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 91342553
2-cyclopropyl-4-(methylamino)-4,5-dihydro-1H-2-benzazepin-3-one
CID 23554994

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).