5,7,7-trimethyloctane-2,6-dione

C11H20O2 — CID 87142826

IUPAC5,7,7-trimethyloctane-2,6-dione
SMILESCC(=O)CCC(C)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-8(6-7-9(2)12)10(13)11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyPOPFPFMLLOBRMO-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.61
Rot. Bonds4

About 5,7,7-trimethyloctane-2,6-dione

5,7,7-trimethyloctane-2,6-dione (PubChem CID 87142826) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5,7,7-trimethyloctane-2,6-dione.

Molecular Properties

Compound Name5,7,7-trimethyloctane-2,6-dione
PubChem CID87142826
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5,7,7-trimethyloctane-2,6-dione
SMILESCC(=O)CCC(C)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-8(6-7-9(2)12)10(13)11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyPOPFPFMLLOBRMO-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163595845
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
(5S)-5-hydroxyhexan-2-one
CID 11491928
8-methoxy-2,2,4-trimethyloctan-3-one
CID 135139725
5-tert-butyl-7-methyloctan-2-one
CID 102458733
2,2,8,8-tetramethyl-4-(methylamino)nonane-3,7-dione
CID 167423974
5-(tert-butylamino)-6-methylheptan-2-one
CID 89076225
2,2,4-trimethylhept-6-en-3-one
CID 130027108
N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide
CID 170264785
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
5-methyltridecane-2,6-dione
CID 13130352
4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
CID 91141080

Frequently Asked Questions

What is the IUPAC name of 5,7,7-trimethyloctane-2,6-dione?
The IUPAC name of 5,7,7-trimethyloctane-2,6-dione (CID 87142826) is 5,7,7-trimethyloctane-2,6-dione.
What is the SMILES notation for 5,7,7-trimethyloctane-2,6-dione?
The canonical SMILES for 5,7,7-trimethyloctane-2,6-dione is CC(=O)CCC(C)C(=O)C(C)(C)C.
What is the InChIKey of 5,7,7-trimethyloctane-2,6-dione?
The InChIKey is POPFPFMLLOBRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(6-7-9(2)12)10(13)11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 5,7,7-trimethyloctane-2,6-dione?
5,7,7-trimethyloctane-2,6-dione has a molecular weight of 184.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7-trimethyloctane-2,6-dione is sourced from PubChem (CID 87142826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).