3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione

C11H16O2 — CID 10487621

IUPAC3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione
SMILESCCC12CC(=O)CC1(C)CC(=O)C2
InChIInChI=1S/C11H16O2/c1-3-11-6-8(12)4-10(11,2)5-9(13)7-11/h3-7H2,1-2H3
InChIKeyTZZNGSGCNMISFT-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds1

About 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione

3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione (PubChem CID 10487621) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione.

Molecular Properties

Compound Name3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione
PubChem CID10487621
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione
SMILESCCC12CC(=O)CC1(C)CC(=O)C2
InChIInChI=1S/C11H16O2/c1-3-11-6-8(12)4-10(11,2)5-9(13)7-11/h3-7H2,1-2H3
InChIKeyTZZNGSGCNMISFT-UHFFFAOYSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione?
The IUPAC name of 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione (CID 10487621) is 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione.
What is the SMILES notation for 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione?
The canonical SMILES for 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione is CCC12CC(=O)CC1(C)CC(=O)C2.
What is the InChIKey of 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione?
The InChIKey is TZZNGSGCNMISFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-11-6-8(12)4-10(11,2)5-9(13)7-11/h3-7H2,1-2H3.
What are the key properties of 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione?
3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione has a molecular weight of 180.25 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-ethyl-6a-methyl-1,3,4,6-tetrahydropentalene-2,5-dione is sourced from PubChem (CID 10487621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).