ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

C17H18O — CID 91187219

IUPACethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
SMILESCC.O=C1Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C15H12O.C2H6/c16-15-10-12-6-2-1-5-11(12)9-13-7-3-4-8-14(13)15;1-2/h1-8H,9-10H2;1-2H3
InChIKeyXGKINWNTOKMRQC-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.04
Rot. Bonds

About ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one (PubChem CID 91187219) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one.

Molecular Properties

Compound Nameethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
PubChem CID91187219
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Nameethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
SMILESCC.O=C1Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C15H12O.C2H6/c16-15-10-12-6-2-1-5-11(12)9-13-7-3-4-8-14(13)15;1-2/h1-8H,9-10H2;1-2H3
InChIKeyXGKINWNTOKMRQC-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one with MolForge

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Related Compounds

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ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
CID 91439303
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
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9H-fluorene;oxozirconium
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14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
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Frequently Asked Questions

What is the IUPAC name of ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?
The IUPAC name of ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one (CID 91187219) is ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one.
What is the SMILES notation for ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?
The canonical SMILES for ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one is CC.O=C1Cc2ccccc2Cc2ccccc21.
What is the InChIKey of ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?
The InChIKey is XGKINWNTOKMRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O.C2H6/c16-15-10-12-6-2-1-5-11(12)9-13-7-3-4-8-14(13)15;1-2/h1-8H,9-10H2;1-2H3.
What are the key properties of ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one has a molecular weight of 238.33 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one is sourced from PubChem (CID 91187219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).