(3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione

C12H14O2 — CID 90681903

IUPAC(3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione
SMILESC=CCC[C@H]1CC(=O)[C@@H]2C=CC(=O)[C@H]12
InChIInChI=1S/C12H14O2/c1-2-3-4-8-7-11(14)9-5-6-10(13)12(8)9/h2,5-6,8-9,12H,1,3-4,7H2/t8-,9-,12+/m0/s1
InChIKeyNGQJLNPBSNIYLX-HOTUBEGUSA-N
MW190.24 g/mol
LogP1.91
Rot. Bonds3

About (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione

(3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione (PubChem CID 90681903) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione
PubChem CID90681903
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione
SMILESC=CCC[C@H]1CC(=O)[C@@H]2C=CC(=O)[C@H]12
InChIInChI=1S/C12H14O2/c1-2-3-4-8-7-11(14)9-5-6-10(13)12(8)9/h2,5-6,8-9,12H,1,3-4,7H2/t8-,9-,12+/m0/s1
InChIKeyNGQJLNPBSNIYLX-HOTUBEGUSA-N
XLogP1.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione?
The IUPAC name of (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione (CID 90681903) is (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione?
The canonical SMILES for (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione is C=CCC[C@H]1CC(=O)[C@@H]2C=CC(=O)[C@H]12.
What is the InChIKey of (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione?
The InChIKey is NGQJLNPBSNIYLX-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-4-8-7-11(14)9-5-6-10(13)12(8)9/h2,5-6,8-9,12H,1,3-4,7H2/t8-,9-,12+/m0/s1.
What are the key properties of (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione?
(3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione has a molecular weight of 190.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione is sourced from PubChem (CID 90681903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).