6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione

C13H24O2 — CID 167540042

IUPAC6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione
SMILESCC(=O)C(CC(=O)C(C)(C)C)CC(C)C
InChIInChI=1S/C13H24O2/c1-9(2)7-11(10(3)14)8-12(15)13(4,5)6/h9,11H,7-8H2,1-6H3
InChIKeyQFGLLUSPWPKWRL-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.24
Rot. Bonds5

About 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione

6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione (PubChem CID 167540042) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione.

Molecular Properties

Compound Name6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione
PubChem CID167540042
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione
SMILESCC(=O)C(CC(=O)C(C)(C)C)CC(C)C
InChIInChI=1S/C13H24O2/c1-9(2)7-11(10(3)14)8-12(15)13(4,5)6/h9,11H,7-8H2,1-6H3
InChIKeyQFGLLUSPWPKWRL-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,6,6-trimethylheptane-2,5-dione
CID 58992313
ethane;3-ethyl-5-methylhexan-2-one
CID 143623383
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
CID 166927504
2,8-dimethyl-4,6-bis(2-methylpropyl)nonan-5-one
CID 174839184
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
bis(2,2,7-trimethyloctane-3,5-dione);zinc
CID 159095864
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione?
The IUPAC name of 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione (CID 167540042) is 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione.
What is the SMILES notation for 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione?
The canonical SMILES for 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione is CC(=O)C(CC(=O)C(C)(C)C)CC(C)C.
What is the InChIKey of 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione?
The InChIKey is QFGLLUSPWPKWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-9(2)7-11(10(3)14)8-12(15)13(4,5)6/h9,11H,7-8H2,1-6H3.
What are the key properties of 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione?
6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione has a molecular weight of 212.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione is sourced from PubChem (CID 167540042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).