3-methyloctane-2,5-dione;pentan-2-one

C14H26O3 — CID 159291887

IUPAC3-methyloctane-2,5-dione;pentan-2-one
SMILESCCCC(=O)CC(C)C(C)=O.CCCC(C)=O
InChIInChI=1S/C9H16O2.C5H10O/c1-4-5-9(11)6-7(2)8(3)10;1-3-4-5(2)6/h7H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyLAFOZKADXMOANL-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.35
Rot. Bonds7

About 3-methyloctane-2,5-dione;pentan-2-one

3-methyloctane-2,5-dione;pentan-2-one (PubChem CID 159291887) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-methyloctane-2,5-dione;pentan-2-one.

Molecular Properties

Compound Name3-methyloctane-2,5-dione;pentan-2-one
PubChem CID159291887
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name3-methyloctane-2,5-dione;pentan-2-one
SMILESCCCC(=O)CC(C)C(C)=O.CCCC(C)=O
InChIInChI=1S/C9H16O2.C5H10O/c1-4-5-9(11)6-7(2)8(3)10;1-3-4-5(2)6/h7H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyLAFOZKADXMOANL-UHFFFAOYSA-N
XLogP3.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
3,11-dimethyltridecane-2,5,12-trione
CID 162032629
butane-2,3-dione;pentan-2-one
CID 160941626
CID 171375174
CID 171375174
CID 158726547
CID 158726547
tris(butan-2-one);tris(pentan-2-one)
CID 157203121
3-methyloctane-2,7-dione
CID 13063377
decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
CID 91087282
sodium;hydride;tetradecane-2,5,8,11-tetrone
CID 174954679
pentan-2-one;propanoic acid
CID 162011313
heptane-2,4-dione;palladium(2+)
CID 21417766

Frequently Asked Questions

What is the IUPAC name of 3-methyloctane-2,5-dione;pentan-2-one?
The IUPAC name of 3-methyloctane-2,5-dione;pentan-2-one (CID 159291887) is 3-methyloctane-2,5-dione;pentan-2-one.
What is the SMILES notation for 3-methyloctane-2,5-dione;pentan-2-one?
The canonical SMILES for 3-methyloctane-2,5-dione;pentan-2-one is CCCC(=O)CC(C)C(C)=O.CCCC(C)=O.
What is the InChIKey of 3-methyloctane-2,5-dione;pentan-2-one?
The InChIKey is LAFOZKADXMOANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H10O/c1-4-5-9(11)6-7(2)8(3)10;1-3-4-5(2)6/h7H,4-6H2,1-3H3;3-4H2,1-2H3.
What are the key properties of 3-methyloctane-2,5-dione;pentan-2-one?
3-methyloctane-2,5-dione;pentan-2-one has a molecular weight of 242.36 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctane-2,5-dione;pentan-2-one is sourced from PubChem (CID 159291887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).