1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one

C16H18O — CID 103970906

IUPAC1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one
SMILESCC(=O)C=C1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C16H18O/c1-11(17)8-16-14-6-7-15(16)10-13-5-3-2-4-12(13)9-14/h2-5,8,14-15H,6-7,9-10H2,1H3
InChIKeyILYRNLJIXSVLIY-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.33
Rot. Bonds1

About 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one

1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one (PubChem CID 103970906) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one.

Molecular Properties

Compound Name1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one
PubChem CID103970906
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one
SMILESCC(=O)C=C1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C16H18O/c1-11(17)8-16-14-6-7-15(16)10-13-5-3-2-4-12(13)9-14/h2-5,8,14-15H,6-7,9-10H2,1H3
InChIKeyILYRNLJIXSVLIY-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
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tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
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(1E)-1-(3,4-dihydro-2H-naphthalen-1-ylidene)propan-2-one
CID 142003176
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1-(2,3-dihydro-1H-inden-2-yl)-2-(4-methylphenyl)ethanone
CID 65409141
CID 174033948
CID 174033948
(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
4-cyclopropyl-2-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazole-5-carboxylic acid
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CID 57372499

Frequently Asked Questions

What is the IUPAC name of 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one?
The IUPAC name of 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one (CID 103970906) is 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one.
What is the SMILES notation for 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one?
The canonical SMILES for 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one is CC(=O)C=C1C2CCC1Cc1ccccc1C2.
What is the InChIKey of 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one?
The InChIKey is ILYRNLJIXSVLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-11(17)8-16-14-6-7-15(16)10-13-5-3-2-4-12(13)9-14/h2-5,8,14-15H,6-7,9-10H2,1H3.
What are the key properties of 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one?
1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one has a molecular weight of 226.32 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylidene)propan-2-one is sourced from PubChem (CID 103970906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).