(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one

C11H16O — CID 124661281

IUPAC(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC[C@@H]1CCCC2=CC(=O)C[C@H]21
InChIInChI=1S/C11H16O/c1-2-8-4-3-5-9-6-10(12)7-11(8)9/h6,8,11H,2-5,7H2,1H3/t8-,11+/m1/s1
InChIKeyBBBTWWJMNGHJRM-KCJUWKMLSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds1

About (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one

(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 124661281) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID124661281
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC[C@@H]1CCCC2=CC(=O)C[C@H]21
InChIInChI=1S/C11H16O/c1-2-8-4-3-5-9-6-10(12)7-11(8)9/h6,8,11H,2-5,7H2,1H3/t8-,11+/m1/s1
InChIKeyBBBTWWJMNGHJRM-KCJUWKMLSA-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

Analyze (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 100957266
7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one
CID 54442326
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-(3-ethylcyclohexyl)cyclohept-2-en-1-one
CID 107382942
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
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
2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686
trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one
CID 131850892
(8aR)-1-methyl-2,5,6,7,8,8a-hexahydroquinolin-3-one
CID 131042687

Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one (CID 124661281) is (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one is CC[C@@H]1CCCC2=CC(=O)C[C@H]21.
What is the InChIKey of (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is BBBTWWJMNGHJRM-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O/c1-2-8-4-3-5-9-6-10(12)7-11(8)9/h6,8,11H,2-5,7H2,1H3/t8-,11+/m1/s1.
What are the key properties of (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one?
(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-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 (7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 124661281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).