7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one

C11H16O — CID 54442326

IUPAC7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCCC1CC(=O)C=C2CCCC21
InChIInChI=1S/C11H16O/c1-2-8-6-10(12)7-9-4-3-5-11(8)9/h7-8,11H,2-6H2,1H3
InChIKeyWOZUMFWCBQENDW-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds1

About 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one

7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one (PubChem CID 54442326) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one
PubChem CID54442326
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCCC1CC(=O)C=C2CCCC21
InChIInChI=1S/C11H16O/c1-2-8-6-10(12)7-9-4-3-5-11(8)9/h7-8,11H,2-6H2,1H3
InChIKeyWOZUMFWCBQENDW-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 124661281
(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 100957266
4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 155676565
3-ethyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402424
3-(2-methoxycyclopentyl)cyclohex-2-en-1-one
CID 130587102
(4R,4aR)-4-[dimethyl(phenyl)silyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 134901133
3-(3-ethylcyclohexyl)cyclohept-2-en-1-one
CID 107382942
(1S,6aR)-1-tert-butylsulfinyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 100947908
3-methyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402284
(3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
CID 18402419
7,18-diethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 70991707
(3aS,9aS,9bS)-3a-ethyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
CID 10443950

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one?
The IUPAC name of 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one (CID 54442326) is 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one.
What is the SMILES notation for 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one?
The canonical SMILES for 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one is CCC1CC(=O)C=C2CCCC21.
What is the InChIKey of 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one?
The InChIKey is WOZUMFWCBQENDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-2-8-6-10(12)7-9-4-3-5-11(8)9/h7-8,11H,2-6H2,1H3.
What are the key properties of 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one?
7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one has a molecular weight of 164.25 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one is sourced from PubChem (CID 54442326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).