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

C10H18O2 — CID 539413

IUPAC3,3,6-trimethylheptane-2,5-dione
SMILESCC(=O)C(C)(C)CC(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-7(2)9(12)6-10(4,5)8(3)11/h7H,6H2,1-5H3
InChIKeyLIDVGVHMQULMLH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.22
Rot. Bonds4

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

3,3,6-trimethylheptane-2,5-dione (PubChem CID 539413) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3,3,6-trimethylheptane-2,5-dione.

Molecular Properties

Compound Name3,3,6-trimethylheptane-2,5-dione
PubChem CID539413
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3,3,6-trimethylheptane-2,5-dione
SMILESCC(=O)C(C)(C)CC(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-7(2)9(12)6-10(4,5)8(3)11/h7H,6H2,1-5H3
InChIKeyLIDVGVHMQULMLH-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

3,3,5-Trimethylcyclohexanone
CID 13398
6-Methyl-2-heptanone
CID 13572
2,2,6,6-Tetramethyl-3,5-heptanedione
CID 70700
2,6,8-Trimethyl-4-nonanone
CID 61057
2-Heptanone, 4,6-dimethyl-
CID 89180
4-Methyl-2-heptanone
CID 94317
2,2,6-Trimethylcyclohexane-1,4-dione
CID 30181
5-Methyl-2-heptanone
CID 28965
3-Butylpentane-2,4-dione
CID 73763
2,2,4,6,6-Pentamethyl-3,5-heptanedione
CID 231586
2,4-Dimethyl-3-heptanone
CID 29178
3,5-Octanedione, 2,2,7-trimethyl-
CID 112295

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethylheptane-2,5-dione?
The IUPAC name of 3,3,6-trimethylheptane-2,5-dione (CID 539413) is 3,3,6-trimethylheptane-2,5-dione.
What is the SMILES notation for 3,3,6-trimethylheptane-2,5-dione?
The canonical SMILES for 3,3,6-trimethylheptane-2,5-dione is CC(=O)C(C)(C)CC(=O)C(C)C.
What is the InChIKey of 3,3,6-trimethylheptane-2,5-dione?
The InChIKey is LIDVGVHMQULMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)9(12)6-10(4,5)8(3)11/h7H,6H2,1-5H3.
What are the key properties of 3,3,6-trimethylheptane-2,5-dione?
3,3,6-trimethylheptane-2,5-dione has a molecular weight of 170.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethylheptane-2,5-dione is sourced from PubChem (CID 539413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).