2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate

C14H24O5 — CID 174845734

IUPAC2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
SMILESCC(C)C(=O)CC(=O)C(C)C.COC(=O)CC(C)=O
InChIInChI=1S/C9H16O2.C5H8O3/c1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(7)8-2/h6-7H,5H2,1-4H3;3H2,1-2H3
InChIKeyBXHCRFYBACHQFS-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.97
Rot. Bonds6

About 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate

2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate (PubChem CID 174845734) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate.

Molecular Properties

Compound Name2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
PubChem CID174845734
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
SMILESCC(C)C(=O)CC(=O)C(C)C.COC(=O)CC(C)=O
InChIInChI=1S/C9H16O2.C5H8O3/c1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(7)8-2/h6-7H,5H2,1-4H3;3H2,1-2H3
InChIKeyBXHCRFYBACHQFS-UHFFFAOYSA-N
XLogP1.97
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
CID 159905404
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
CID 172760784
CID 172760784
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
copper 5-methylhexane-2,4-dione
CID 54598918
methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane
CID 165061048
2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate
CID 159844202
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
1-silylethyl 3-oxobutanoate
CID 175146910
3-oxobutanoyl 3-oxobutanoate
CID 18751461

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate?
The IUPAC name of 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate (CID 174845734) is 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate.
What is the SMILES notation for 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate?
The canonical SMILES for 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate is CC(C)C(=O)CC(=O)C(C)C.COC(=O)CC(C)=O.
What is the InChIKey of 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate?
The InChIKey is BXHCRFYBACHQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H8O3/c1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(7)8-2/h6-7H,5H2,1-4H3;3H2,1-2H3.
What are the key properties of 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate?
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate has a molecular weight of 272.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate is sourced from PubChem (CID 174845734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).