8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione

C12H18O2 — CID 586685

IUPAC8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione
SMILESCCC12C(=O)CCCC1CCCC2=O
InChIInChI=1S/C12H18O2/c1-2-12-9(5-3-7-10(12)13)6-4-8-11(12)14/h9H,2-8H2,1H3
InChIKeyDAUXMCKGQDESSY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.51
Rot. Bonds1

About 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione

8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione (PubChem CID 586685) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione.

Molecular Properties

Compound Name8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione
PubChem CID586685
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione
SMILESCCC12C(=O)CCCC1CCCC2=O
InChIInChI=1S/C12H18O2/c1-2-12-9(5-3-7-10(12)13)6-4-8-11(12)14/h9H,2-8H2,1H3
InChIKeyDAUXMCKGQDESSY-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-cyclohexyl-5-ethyl-1,3-dioxane-4,6-dione
CID 118947222
sodium 5-cyclopentyl-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 137321551
(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 102589366
2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328388
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
5-cyclohexyl-5-propyl-1,3-diazinane-2,4,6-trione
CID 121408698
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709
(1R,9R)-10,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
CID 70887532
(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10584052
2,2-diethylcyclopentane-1,3-dione
CID 10464532
(3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile
CID 131209173
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651

Frequently Asked Questions

What is the IUPAC name of 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione?
The IUPAC name of 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione (CID 586685) is 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione.
What is the SMILES notation for 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione?
The canonical SMILES for 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione is CCC12C(=O)CCCC1CCCC2=O.
What is the InChIKey of 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione?
The InChIKey is DAUXMCKGQDESSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-12-9(5-3-7-10(12)13)6-4-8-11(12)14/h9H,2-8H2,1H3.
What are the key properties of 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione?
8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione has a molecular weight of 194.27 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione is sourced from PubChem (CID 586685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).