4,4,5,5-tetramethyloctane-2,7-dione

C12H22O2 — CID 28679

IUPAC4,4,5,5-tetramethyloctane-2,7-dione
SMILESCC(=O)CC(C)(C)C(C)(C)CC(C)=O
InChIInChI=1S/C12H22O2/c1-9(13)7-11(3,4)12(5,6)8-10(2)14/h7-8H2,1-6H3
InChIKeyGTRYXHORFPEEMD-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds5

About 4,4,5,5-tetramethyloctane-2,7-dione

4,4,5,5-tetramethyloctane-2,7-dione (PubChem CID 28679) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyloctane-2,7-dione.

Molecular Properties

Compound Name4,4,5,5-tetramethyloctane-2,7-dione
PubChem CID28679
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4,4,5,5-tetramethyloctane-2,7-dione
SMILESCC(=O)CC(C)(C)C(C)(C)CC(C)=O
InChIInChI=1S/C12H22O2/c1-9(13)7-11(3,4)12(5,6)8-10(2)14/h7-8H2,1-6H3
InChIKeyGTRYXHORFPEEMD-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

4-tert-Pentylcyclohexanone
CID 27941
5-Methyl-2-octanone
CID 42802
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
2-Nonanone, 5-ethyl-
CID 95561
1-(1-Methylcyclohexyl)ethan-1-one
CID 544198
Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-
CID 114442
6,6-Dimethyl-2,5,10-undecanetrione
CID 39675
3,3-Dimethyloctane-2,7-dione
CID 71370288
2,6-DI-Tert-butyl-cyclohexanone
CID 228973
Ethanone, 1-(2,2-dimethylcyclopentyl)-
CID 537088
2,2,7,7-Tetramethyl-octane-3,6-dione
CID 10821825

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyloctane-2,7-dione?
The IUPAC name of 4,4,5,5-tetramethyloctane-2,7-dione (CID 28679) is 4,4,5,5-tetramethyloctane-2,7-dione.
What is the SMILES notation for 4,4,5,5-tetramethyloctane-2,7-dione?
The canonical SMILES for 4,4,5,5-tetramethyloctane-2,7-dione is CC(=O)CC(C)(C)C(C)(C)CC(C)=O.
What is the InChIKey of 4,4,5,5-tetramethyloctane-2,7-dione?
The InChIKey is GTRYXHORFPEEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(13)7-11(3,4)12(5,6)8-10(2)14/h7-8H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyloctane-2,7-dione?
4,4,5,5-tetramethyloctane-2,7-dione has a molecular weight of 198.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyloctane-2,7-dione is sourced from PubChem (CID 28679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).