methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate

C13H22O4 — CID 165473841

IUPACmethyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
SMILESCCC(C)C(=O)CC(C(=O)OC)C(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-6-9(4)11(14)7-10(13(16)17-5)12(15)8(2)3/h8-10H,6-7H2,1-5H3
InChIKeyWKRKGBLPRGJBRU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.01
Rot. Bonds7

About methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate

methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate (PubChem CID 165473841) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
PubChem CID165473841
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
SMILESCCC(C)C(=O)CC(C(=O)OC)C(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-6-9(4)11(14)7-10(13(16)17-5)12(15)8(2)3/h8-10H,6-7H2,1-5H3
InChIKeyWKRKGBLPRGJBRU-UHFFFAOYSA-N
XLogP2.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
2,5-dimethylheptan-4-one
CID 12580686
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
CID 134975282
ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate
CID 165482911
4-methyl-3-oxohexanamide
CID 91421150
(2S,5S)-5-methyl-2-sulfanylheptan-4-one
CID 129391433
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
1,1-dimethoxy-5-methylheptane-2,4-dione
CID 165474571
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate?
The IUPAC name of methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate (CID 165473841) is methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate.
What is the SMILES notation for methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate?
The canonical SMILES for methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate is CCC(C)C(=O)CC(C(=O)OC)C(=O)C(C)C.
What is the InChIKey of methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate?
The InChIKey is WKRKGBLPRGJBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-9(4)11(14)7-10(13(16)17-5)12(15)8(2)3/h8-10H,6-7H2,1-5H3.
What are the key properties of methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate?
methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate has a molecular weight of 242.31 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate is sourced from PubChem (CID 165473841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).