1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione

C24H36O2 — CID 139037270

IUPAC1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione
SMILESCCC1(CC)CC(C)(C)C2=C1C(=O)C1=C(C2=O)C(C)(C)CC1(CC)CC
InChIInChI=1S/C24H36O2/c1-9-23(10-2)13-21(5,6)15-17(23)20(26)18-16(19(15)25)22(7,8)14-24(18,11-3)12-4/h9-14H2,1-8H3
InChIKeyJPUYMAKGHSXGCT-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.20
Rot. Bonds4

About 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione

1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione (PubChem CID 139037270) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione.

Molecular Properties

Compound Name1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione
PubChem CID139037270
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione
SMILESCCC1(CC)CC(C)(C)C2=C1C(=O)C1=C(C2=O)C(C)(C)CC1(CC)CC
InChIInChI=1S/C24H36O2/c1-9-23(10-2)13-21(5,6)15-17(23)20(26)18-16(19(15)25)22(7,8)14-24(18,11-3)12-4/h9-14H2,1-8H3
InChIKeyJPUYMAKGHSXGCT-UHFFFAOYSA-N
XLogP6.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate
CID 102477634
1,1,7,7-tetraethyl-4-iodo-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene
CID 132596556
2-ethyl-2-methylcyclopentane-1,3-dione
CID 574386
4,4-diethyloxolan-3-one
CID 167728298
2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527770
3,3-diethyl-1-methoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
CID 118963012
3-ethyl-3-propylazetidin-2-one
CID 55286794
3,5,5-triethyl-3-methyloxolan-2-one
CID 123494299
(2R)-2-ethyl-2-methyl-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 129452353
3,5-diethyl-3,5-dimethyloxolan-2-one
CID 14640406
ethane;1-ethyl-4-hydroxy-4-methylpiperidine-2,6-dione
CID 143012313
3,3-diethylpiperidin-2-one
CID 10329495

Frequently Asked Questions

What is the IUPAC name of 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione?
The IUPAC name of 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione (CID 139037270) is 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione.
What is the SMILES notation for 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione?
The canonical SMILES for 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione is CCC1(CC)CC(C)(C)C2=C1C(=O)C1=C(C2=O)C(C)(C)CC1(CC)CC.
What is the InChIKey of 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione?
The InChIKey is JPUYMAKGHSXGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2/c1-9-23(10-2)13-21(5,6)15-17(23)20(26)18-16(19(15)25)22(7,8)14-24(18,11-3)12-4/h9-14H2,1-8H3.
What are the key properties of 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione?
1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione has a molecular weight of 356.55 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione is sourced from PubChem (CID 139037270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).