6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione

C11H12O2 — CID 562466

IUPAC6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione
SMILESC#CCC12C(=O)CCC1CCC2=O
InChIInChI=1S/C11H12O2/c1-2-7-11-8(3-5-9(11)12)4-6-10(11)13/h1,8H,3-7H2
InChIKeyZDNCMKYOYHVDBC-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.34
Rot. Bonds1

About 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione

6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione (PubChem CID 562466) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione.

Molecular Properties

Compound Name6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione
PubChem CID562466
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione
SMILESC#CCC12C(=O)CCC1CCC2=O
InChIInChI=1S/C11H12O2/c1-2-7-11-8(3-5-9(11)12)4-6-10(11)13/h1,8H,3-7H2
InChIKeyZDNCMKYOYHVDBC-UHFFFAOYSA-N
XLogP1.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione?
The IUPAC name of 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione (CID 562466) is 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione.
What is the SMILES notation for 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione?
The canonical SMILES for 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione is C#CCC12C(=O)CCC1CCC2=O.
What is the InChIKey of 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione?
The InChIKey is ZDNCMKYOYHVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-7-11-8(3-5-9(11)12)4-6-10(11)13/h1,8H,3-7H2.
What are the key properties of 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione?
6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione has a molecular weight of 176.21 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-prop-2-ynyl-3,3a,4,5-tetrahydro-2H-pentalene-1,6-dione is sourced from PubChem (CID 562466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).