(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C13H20O — CID 11679968

IUPAC(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=C[C@@H]1CC[C@@]2(C)C1C(=O)CC[C@@H]2C
InChIInChI=1S/C13H20O/c1-4-10-7-8-13(3)9(2)5-6-11(14)12(10)13/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+,12?,13+/m0/s1
InChIKeyQBENBLBLVBSBAH-LSRAISJOSA-N
MW192.30 g/mol
LogP3.20
Rot. Bonds1

About (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 11679968) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID11679968
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=C[C@@H]1CC[C@@]2(C)C1C(=O)CC[C@@H]2C
InChIInChI=1S/C13H20O/c1-4-10-7-8-13(3)9(2)5-6-11(14)12(10)13/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+,12?,13+/m0/s1
InChIKeyQBENBLBLVBSBAH-LSRAISJOSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid
CID 153487303
(1S,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carbaldehyde;(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158770584
(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
(1R,2R,4aS,5R,8aR)-1-ethenyl-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;(1R,2R,4aS,5R,7R,8aR)-1-ethenyl-7-hydroxy-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158461407
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 130038182
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
CID 156581651
4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
CID 130036798
(1R,2R,4aS,5R,7R,8aR)-1-ethenyl-7-hydroxy-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid
CID 153487304
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693

Frequently Asked Questions

What is the IUPAC name of (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 11679968) is (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C=C[C@@H]1CC[C@@]2(C)C1C(=O)CC[C@@H]2C.
What is the InChIKey of (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is QBENBLBLVBSBAH-LSRAISJOSA-N. The full InChI is InChI=1S/C13H20O/c1-4-10-7-8-13(3)9(2)5-6-11(14)12(10)13/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+,12?,13+/m0/s1.
What are the key properties of (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 192.30 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 11679968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).