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

C9H12O2 — CID 544033

IUPAC6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione
SMILESCC12CC(=O)CC1CC(=O)C2
InChIInChI=1S/C9H12O2/c1-9-4-7(10)2-6(9)3-8(11)5-9/h6H,2-5H2,1H3
InChIKeyRUFJRSLDDNHYIQ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.33
Rot. Bonds

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

6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione (PubChem CID 544033) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione.

Molecular Properties

Compound Name6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione
PubChem CID544033
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione
SMILESCC12CC(=O)CC1CC(=O)C2
InChIInChI=1S/C9H12O2/c1-9-4-7(10)2-6(9)3-8(11)5-9/h6H,2-5H2,1H3
InChIKeyRUFJRSLDDNHYIQ-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione?
The IUPAC name of 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione (CID 544033) is 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione.
What is the SMILES notation for 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione?
The canonical SMILES for 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione is CC12CC(=O)CC1CC(=O)C2.
What is the InChIKey of 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione?
The InChIKey is RUFJRSLDDNHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9-4-7(10)2-6(9)3-8(11)5-9/h6H,2-5H2,1H3.
What are the key properties of 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione?
6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione has a molecular weight of 152.19 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-3,3a,4,6-tetrahydro-1H-pentalene-2,5-dione is sourced from PubChem (CID 544033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).