5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one

C18H24O2 — CID 71189932

IUPAC5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one
SMILESCCC1=CC(=O)CCC1C1=CCC2(C)C(=O)CCC2C1
InChIInChI=1S/C18H24O2/c1-3-12-11-15(19)5-6-16(12)13-8-9-18(2)14(10-13)4-7-17(18)20/h8,11,14,16H,3-7,9-10H2,1-2H3
InChIKeyRSRRIRGUFAVOGH-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.01
Rot. Bonds2

About 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one

5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one (PubChem CID 71189932) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one
PubChem CID71189932
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one
SMILESCCC1=CC(=O)CCC1C1=CCC2(C)C(=O)CCC2C1
InChIInChI=1S/C18H24O2/c1-3-12-11-15(19)5-6-16(12)13-8-9-18(2)14(10-13)4-7-17(18)20/h8,11,14,16H,3-7,9-10H2,1-2H3
InChIKeyRSRRIRGUFAVOGH-UHFFFAOYSA-N
XLogP4.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one with MolForge

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Related Compounds

4-tert-butyl-3-ethylcyclohex-2-en-1-one
CID 69153854
8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one
CID 85377373
4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 23103006
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
(3aS,9aS,9bS)-3a-ethyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
CID 10443950
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11472559
5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 138564515

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one?
The IUPAC name of 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one (CID 71189932) is 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one.
What is the SMILES notation for 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one?
The canonical SMILES for 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one is CCC1=CC(=O)CCC1C1=CCC2(C)C(=O)CCC2C1.
What is the InChIKey of 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one?
The InChIKey is RSRRIRGUFAVOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-3-12-11-15(19)5-6-16(12)13-8-9-18(2)14(10-13)4-7-17(18)20/h8,11,14,16H,3-7,9-10H2,1-2H3.
What are the key properties of 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one?
5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one has a molecular weight of 272.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 71189932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).