ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone

C13H20O — CID 142224461

IUPACethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
SMILESCC.CCC1=CC2CC2C=C1C(C)=O
InChIInChI=1S/C11H14O.C2H6/c1-3-8-4-9-5-10(9)6-11(8)7(2)12;1-2/h4,6,9-10H,3,5H2,1-2H3;1-2H3
InChIKeyJEFJCWUGJIQTKR-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.51
Rot. Bonds2

About ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone

ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone (PubChem CID 142224461) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone.

Molecular Properties

Compound Nameethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
PubChem CID142224461
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Nameethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
SMILESCC.CCC1=CC2CC2C=C1C(C)=O
InChIInChI=1S/C11H14O.C2H6/c1-3-8-4-9-5-10(9)6-11(8)7(2)12;1-2/h4,6,9-10H,3,5H2,1-2H3;1-2H3
InChIKeyJEFJCWUGJIQTKR-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone?
The IUPAC name of ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone (CID 142224461) is ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone.
What is the SMILES notation for ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone?
The canonical SMILES for ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone is CC.CCC1=CC2CC2C=C1C(C)=O.
What is the InChIKey of ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone?
The InChIKey is JEFJCWUGJIQTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C2H6/c1-3-8-4-9-5-10(9)6-11(8)7(2)12;1-2/h4,6,9-10H,3,5H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone?
ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone has a molecular weight of 192.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone is sourced from PubChem (CID 142224461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).