2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione

C11H16O2 — CID 71328693

IUPAC2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione
SMILESCC1CC2C(=O)C(C)CCC2C1=O
InChIInChI=1S/C11H16O2/c1-6-3-4-8-9(10(6)12)5-7(2)11(8)13/h6-9H,3-5H2,1-2H3
InChIKeyLPZJUDQRYQKZOU-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds

About 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione

2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione (PubChem CID 71328693) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione
PubChem CID71328693
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione
SMILESCC1CC2C(=O)C(C)CCC2C1=O
InChIInChI=1S/C11H16O2/c1-6-3-4-8-9(10(6)12)5-7(2)11(8)13/h6-9H,3-5H2,1-2H3
InChIKeyLPZJUDQRYQKZOU-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione?
The IUPAC name of 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione (CID 71328693) is 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione.
What is the SMILES notation for 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione?
The canonical SMILES for 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione is CC1CC2C(=O)C(C)CCC2C1=O.
What is the InChIKey of 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione?
The InChIKey is LPZJUDQRYQKZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-6-3-4-8-9(10(6)12)5-7(2)11(8)13/h6-9H,3-5H2,1-2H3.
What are the key properties of 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione?
2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione has a molecular weight of 180.25 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione is sourced from PubChem (CID 71328693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).