(3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione

C11H14O2 — CID 131197342

IUPAC(3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione
SMILESC=C[C@H]1CC(=O)C[C@@H]2CCC(=O)[C@@H]21
InChIInChI=1S/C11H14O2/c1-2-7-5-9(12)6-8-3-4-10(13)11(7)8/h2,7-8,11H,1,3-6H2/t7-,8-,11+/m0/s1
InChIKeyMPJZLXVABGVFGD-DKCNOQQISA-N
MW178.23 g/mol
LogP1.75
Rot. Bonds1

About (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione

(3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione (PubChem CID 131197342) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione
PubChem CID131197342
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione
SMILESC=C[C@H]1CC(=O)C[C@@H]2CCC(=O)[C@@H]21
InChIInChI=1S/C11H14O2/c1-2-7-5-9(12)6-8-3-4-10(13)11(7)8/h2,7-8,11H,1,3-6H2/t7-,8-,11+/m0/s1
InChIKeyMPJZLXVABGVFGD-DKCNOQQISA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione with MolForge

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Related Compounds

4-ethenylbicyclo[3.3.1]nonane-2,7-dione
CID 543765
(1R,5R,6R)-6-ethenylbicyclo[3.1.0]hexan-2-one
CID 12534165
6-prop-2-enylbicyclo[3.1.0]hexan-2-one
CID 69069839
2-amino-3-ethenylcyclohexan-1-one
CID 67266510
bicyclo[3.2.0]heptan-3-one
CID 12550422
1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one
CID 70589965
2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
CID 70630753
(3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 130914773
cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one
CID 14007129
3-ethenyl-2-hydroxycyclohexan-1-one
CID 130031065
(1S,2S,6S,7S)-tricyclo[5.3.0.02,6]decane-3,10-dione
CID 2752996
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione?
The IUPAC name of (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione (CID 131197342) is (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione.
What is the SMILES notation for (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione?
The canonical SMILES for (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione is C=C[C@H]1CC(=O)C[C@@H]2CCC(=O)[C@@H]21.
What is the InChIKey of (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione?
The InChIKey is MPJZLXVABGVFGD-DKCNOQQISA-N. The full InChI is InChI=1S/C11H14O2/c1-2-7-5-9(12)6-8-3-4-10(13)11(7)8/h2,7-8,11H,1,3-6H2/t7-,8-,11+/m0/s1.
What are the key properties of (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione?
(3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione has a molecular weight of 178.23 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione is sourced from PubChem (CID 131197342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).