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

C11H12O2 — CID 131137723

IUPAC(3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESC#CCC1C(=O)C[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C11H12O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h1,7,9-10H,3-6H2/t7-,9?,10-/m1/s1
InChIKeyKUWAXMWPMBRHLM-DJROOOTPSA-N
MW176.22 g/mol
LogP1.19
Rot. Bonds1

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

(3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (PubChem CID 131137723) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is (3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.

Molecular Properties

Compound Name(3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
PubChem CID131137723
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name(3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESC#CCC1C(=O)C[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C11H12O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h1,7,9-10H,3-6H2/t7-,9?,10-/m1/s1
InChIKeyKUWAXMWPMBRHLM-DJROOOTPSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The IUPAC name of (3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (CID 131137723) is (3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.
What is the SMILES notation for (3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The canonical SMILES for (3aR,6aR)-1-prop-2-ynyl-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-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The InChIKey is KUWAXMWPMBRHLM-DJROOOTPSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-9-10-6-8(12)4-7(10)5-11(9)13/h1,7,9-10H,3-6H2/t7-,9?,10-/m1/s1.
What are the key properties of (3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
(3aR,6aR)-1-prop-2-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione has a molecular weight of 176.22 g/mol, XLogP of 1.19, 1 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-ynyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is sourced from PubChem (CID 131137723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).