4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one

C14H22O — CID 23103006

IUPAC4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
SMILESCCC1CCC(=O)C2(C)CC=C(C)CC12
InChIInChI=1S/C14H22O/c1-4-11-5-6-13(15)14(3)8-7-10(2)9-12(11)14/h7,11-12H,4-6,8-9H2,1-3H3
InChIKeyHNOYFTUKLMFNLF-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds1

About 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one

4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one (PubChem CID 23103006) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
PubChem CID23103006
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
SMILESCCC1CCC(=O)C2(C)CC=C(C)CC12
InChIInChI=1S/C14H22O/c1-4-11-5-6-13(15)14(3)8-7-10(2)9-12(11)14/h7,11-12H,4-6,8-9H2,1-3H3
InChIKeyHNOYFTUKLMFNLF-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one with MolForge

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Related Compounds

(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
(5S,8S,10S,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-2,17-dione
CID 134933776
(5S,8S,10S,13R,14R)-5-amino-10,13-dimethyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11943868
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 138564515
(8S,10R,13S,14S)-10,13-dimethyl-2-methylidene-1,8,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91065445
(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15204350
1,8-dimethylspiro[4.5]dec-8-en-4-one
CID 10997609
(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101261732
(8S,10S,13S,14S)-1,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 70494773
(4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11001084
[(1S,3aR,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 162918348

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The IUPAC name of 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one (CID 23103006) is 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one.
What is the SMILES notation for 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The canonical SMILES for 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one is CCC1CCC(=O)C2(C)CC=C(C)CC12.
What is the InChIKey of 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The InChIKey is HNOYFTUKLMFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-4-11-5-6-13(15)14(3)8-7-10(2)9-12(11)14/h7,11-12H,4-6,8-9H2,1-3H3.
What are the key properties of 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 23103006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).