methyl 6,6-dimethyl-4-oxoheptanoate

C10H18O3 — CID 13350540

IUPACmethyl 6,6-dimethyl-4-oxoheptanoate
SMILESCOC(=O)CCC(=O)CC(C)(C)C
InChIInChI=1S/C10H18O3/c1-10(2,3)7-8(11)5-6-9(12)13-4/h5-7H2,1-4H3
InChIKeyARXLXCMCDZUWLK-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds4

About methyl 6,6-dimethyl-4-oxoheptanoate

methyl 6,6-dimethyl-4-oxoheptanoate (PubChem CID 13350540) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 6,6-dimethyl-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-4-oxoheptanoate
PubChem CID13350540
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 6,6-dimethyl-4-oxoheptanoate
SMILESCOC(=O)CCC(=O)CC(C)(C)C
InChIInChI=1S/C10H18O3/c1-10(2,3)7-8(11)5-6-9(12)13-4/h5-7H2,1-4H3
InChIKeyARXLXCMCDZUWLK-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6,6-dimethyl-4-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-4-oxopentanoate chloride
CID 53313200
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817886
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 6,6-dimethylheptanoate
CID 20777196
1-amino-4,4-dimethylpentan-2-one
CID 54132585
dimethyl 5,5,14,14-tetramethyl-8,11-dioxooctadecanedioate
CID 89313630
N-(2-methanidylpropan-2-yl)-6,6-dimethyl-4-oxoheptanamide;tris(yttrium)
CID 162144687

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-4-oxoheptanoate?
The IUPAC name of methyl 6,6-dimethyl-4-oxoheptanoate (CID 13350540) is methyl 6,6-dimethyl-4-oxoheptanoate.
What is the SMILES notation for methyl 6,6-dimethyl-4-oxoheptanoate?
The canonical SMILES for methyl 6,6-dimethyl-4-oxoheptanoate is COC(=O)CCC(=O)CC(C)(C)C.
What is the InChIKey of methyl 6,6-dimethyl-4-oxoheptanoate?
The InChIKey is ARXLXCMCDZUWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,3)7-8(11)5-6-9(12)13-4/h5-7H2,1-4H3.
What are the key properties of methyl 6,6-dimethyl-4-oxoheptanoate?
methyl 6,6-dimethyl-4-oxoheptanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-4-oxoheptanoate is sourced from PubChem (CID 13350540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).