2,2,7,7-tetramethyloctane-3,6-dione

C12H22O2 — CID 10821825

IUPAC2,2,7,7-tetramethyloctane-3,6-dione
SMILESCC(C)(C)C(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-11(2,3)9(13)7-8-10(14)12(4,5)6/h7-8H2,1-6H3
InChIKeyBCOLMMBVEKNDLK-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds3

About 2,2,7,7-tetramethyloctane-3,6-dione

2,2,7,7-tetramethyloctane-3,6-dione (PubChem CID 10821825) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,2,7,7-tetramethyloctane-3,6-dione.

Molecular Properties

Compound Name2,2,7,7-tetramethyloctane-3,6-dione
PubChem CID10821825
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,2,7,7-tetramethyloctane-3,6-dione
SMILESCC(C)(C)C(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-11(2,3)9(13)7-8-10(14)12(4,5)6/h7-8H2,1-6H3
InChIKeyBCOLMMBVEKNDLK-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetramethyloctane-3,6-dione?
The IUPAC name of 2,2,7,7-tetramethyloctane-3,6-dione (CID 10821825) is 2,2,7,7-tetramethyloctane-3,6-dione.
What is the SMILES notation for 2,2,7,7-tetramethyloctane-3,6-dione?
The canonical SMILES for 2,2,7,7-tetramethyloctane-3,6-dione is CC(C)(C)C(=O)CCC(=O)C(C)(C)C.
What is the InChIKey of 2,2,7,7-tetramethyloctane-3,6-dione?
The InChIKey is BCOLMMBVEKNDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2,3)9(13)7-8-10(14)12(4,5)6/h7-8H2,1-6H3.
What are the key properties of 2,2,7,7-tetramethyloctane-3,6-dione?
2,2,7,7-tetramethyloctane-3,6-dione has a molecular weight of 198.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethyloctane-3,6-dione is sourced from PubChem (CID 10821825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).