3,6,6-trimethylheptane-2,5-dione

C10H18O2 — CID 58992313

IUPAC3,6,6-trimethylheptane-2,5-dione
SMILESCC(=O)C(C)CC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-7(8(2)11)6-9(12)10(3,4)5/h7H,6H2,1-5H3
InChIKeyUVKPRZWCWTYACC-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.22
Rot. Bonds3

About 3,6,6-trimethylheptane-2,5-dione

3,6,6-trimethylheptane-2,5-dione (PubChem CID 58992313) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3,6,6-trimethylheptane-2,5-dione.

Molecular Properties

Compound Name3,6,6-trimethylheptane-2,5-dione
PubChem CID58992313
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3,6,6-trimethylheptane-2,5-dione
SMILESCC(=O)C(C)CC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-7(8(2)11)6-9(12)10(3,4)5/h7H,6H2,1-5H3
InChIKeyUVKPRZWCWTYACC-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione
CID 167540042
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
5-hydroxy-3,5-dimethylhexan-2-one
CID 79428904
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
4-methyl-2,5-dioxohexanal
CID 23590125
6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
CID 166927504
(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
CID 159081424
6-chloro-3,5-dimethylhex-5-en-2-one
CID 106439161

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethylheptane-2,5-dione?
The IUPAC name of 3,6,6-trimethylheptane-2,5-dione (CID 58992313) is 3,6,6-trimethylheptane-2,5-dione.
What is the SMILES notation for 3,6,6-trimethylheptane-2,5-dione?
The canonical SMILES for 3,6,6-trimethylheptane-2,5-dione is CC(=O)C(C)CC(=O)C(C)(C)C.
What is the InChIKey of 3,6,6-trimethylheptane-2,5-dione?
The InChIKey is UVKPRZWCWTYACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(8(2)11)6-9(12)10(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 3,6,6-trimethylheptane-2,5-dione?
3,6,6-trimethylheptane-2,5-dione has a molecular weight of 170.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethylheptane-2,5-dione is sourced from PubChem (CID 58992313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).