4-methyloctane-3,6-dione

C9H16O2 — CID 14711976

IUPAC4-methyloctane-3,6-dione
SMILESCCC(=O)CC(C)C(=O)CC
InChIInChI=1S/C9H16O2/c1-4-8(10)6-7(3)9(11)5-2/h7H,4-6H2,1-3H3
InChIKeyASTBPGXZRQKVQX-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.97
Rot. Bonds5

About 4-methyloctane-3,6-dione

4-methyloctane-3,6-dione (PubChem CID 14711976) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-methyloctane-3,6-dione.

Molecular Properties

Compound Name4-methyloctane-3,6-dione
PubChem CID14711976
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-methyloctane-3,6-dione
SMILESCCC(=O)CC(C)C(=O)CC
InChIInChI=1S/C9H16O2/c1-4-8(10)6-7(3)9(11)5-2/h7H,4-6H2,1-3H3
InChIKeyASTBPGXZRQKVQX-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-propanoylnonane-3,7-dione
CID 58659698
5-methylnonane-3,7-dione
CID 58421184
(5R)-5-methylheptan-3-one
CID 6566014
(4R)-4-methylheptan-3-one
CID 12696684
3-(methylamino)heptane-2,5-dione
CID 121263911
N-(2-aminoethyl)-3-methyl-4-oxohexanamide
CID 145348693
1-(dimethylamino)-2-methylpentan-3-one;(2S)-1-(dimethylamino)-2-methylpentan-3-one
CID 160945987
1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid
CID 158796288
5-ethylsulfonylhexan-3-one
CID 140915853
2-methyl-3-oxopentanoyl fluoride
CID 174997525
15-methyltriacontane-14,17-dione
CID 57233805
4-methyloct-6-en-3-one
CID 73301984

Frequently Asked Questions

What is the IUPAC name of 4-methyloctane-3,6-dione?
The IUPAC name of 4-methyloctane-3,6-dione (CID 14711976) is 4-methyloctane-3,6-dione.
What is the SMILES notation for 4-methyloctane-3,6-dione?
The canonical SMILES for 4-methyloctane-3,6-dione is CCC(=O)CC(C)C(=O)CC.
What is the InChIKey of 4-methyloctane-3,6-dione?
The InChIKey is ASTBPGXZRQKVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-8(10)6-7(3)9(11)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 4-methyloctane-3,6-dione?
4-methyloctane-3,6-dione has a molecular weight of 156.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctane-3,6-dione is sourced from PubChem (CID 14711976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).