(3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione

C11H14O2 — CID 130914773

IUPAC(3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESC=CCC1C(=O)C[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C11H14O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h2,7,9-10H,1,3-6H2/t7-,9?,10-/m1/s1
InChIKeyAPDRVVCGORUSBN-DJROOOTPSA-N
MW178.23 g/mol
LogP1.75
Rot. Bonds2

About (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione

(3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (PubChem CID 130914773) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.

Molecular Properties

Compound Name(3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
PubChem CID130914773
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESC=CCC1C(=O)C[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C11H14O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h2,7,9-10H,1,3-6H2/t7-,9?,10-/m1/s1
InChIKeyAPDRVVCGORUSBN-DJROOOTPSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione with MolForge

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Related Compounds

2-prop-2-enylbicyclo[3.2.1]octan-3-one
CID 121217199
4-ethenylbicyclo[3.3.1]nonane-2,7-dione
CID 543765
(1S,2R)-2-pent-4-enylbicyclo[3.1.0]hexan-3-one
CID 129014256
2-[(1R,3aS,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]acetaldehyde
CID 6711561
2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
CID 70630753
4-prop-2-enyltetracyclo[6.3.0.02,6.05,9]undecane-3,11-dione
CID 85157533
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
(3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione
CID 131197342
bicyclo[3.2.0]heptane-3,6-dione
CID 141109024
6-prop-2-enylbicyclo[3.1.0]hexan-2-one
CID 69069839
1-methyl-3,4-bis(prop-2-enyl)pyrrolidine-2,5-dione
CID 155096687
4-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyl-3-trimethylsilylcarbonylcyclopentan-1-one
CID 139655439

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The IUPAC name of (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (CID 130914773) is (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.
What is the SMILES notation for (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The canonical SMILES for (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is C=CCC1C(=O)C[C@H]2CC(=O)C[C@@H]12.
What is the InChIKey of (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The InChIKey is APDRVVCGORUSBN-DJROOOTPSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h2,7,9-10H,1,3-6H2/t7-,9?,10-/m1/s1.
What are the key properties of (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
(3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione has a molecular weight of 178.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is sourced from PubChem (CID 130914773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).