ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one

C20H26O — CID 91439303

IUPACethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
SMILESCC.CC.O=C1Cc2ccccc2Cc2ccccc2C1
InChIInChI=1S/C16H14O.2C2H6/c17-16-10-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)11-16;2*1-2/h1-8H,9-11H2;2*1-2H3
InChIKeyBPFPCWXBSGVQNR-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.00
Rot. Bonds

About ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one

ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one (PubChem CID 91439303) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one.

Molecular Properties

Compound Nameethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
PubChem CID91439303
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Nameethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
SMILESCC.CC.O=C1Cc2ccccc2Cc2ccccc2C1
InChIInChI=1S/C16H14O.2C2H6/c17-16-10-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)11-16;2*1-2/h1-8H,9-11H2;2*1-2H3
InChIKeyBPFPCWXBSGVQNR-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one?
The IUPAC name of ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one (CID 91439303) is ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one.
What is the SMILES notation for ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one?
The canonical SMILES for ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one is CC.CC.O=C1Cc2ccccc2Cc2ccccc2C1.
What is the InChIKey of ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one?
The InChIKey is BPFPCWXBSGVQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O.2C2H6/c17-16-10-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)11-16;2*1-2/h1-8H,9-11H2;2*1-2H3.
What are the key properties of ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one?
ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one has a molecular weight of 282.43 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one is sourced from PubChem (CID 91439303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).