methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate

C9H16O5 — CID 59877554

IUPACmethyl 3,5-dimethoxy-2-methyl-4-oxopentanoate
SMILESCOCC(=O)C(OC)C(C)C(=O)OC
InChIInChI=1S/C9H16O5/c1-6(9(11)14-4)8(13-3)7(10)5-12-2/h6,8H,5H2,1-4H3
InChIKeyKWZWBAAEFRLASK-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.03
Rot. Bonds6

About methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate

methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate (PubChem CID 59877554) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 3,5-dimethoxy-2-methyl-4-oxopentanoate
PubChem CID59877554
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namemethyl 3,5-dimethoxy-2-methyl-4-oxopentanoate
SMILESCOCC(=O)C(OC)C(C)C(=O)OC
InChIInChI=1S/C9H16O5/c1-6(9(11)14-4)8(13-3)7(10)5-12-2/h6,8H,5H2,1-4H3
InChIKeyKWZWBAAEFRLASK-UHFFFAOYSA-N
XLogP0.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate
CID 98474144
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
3-(aminomethyl)-1-methoxy-4-methylpentan-2-one
CID 116573883
3-amino-1-methoxy-4-methylhexan-2-one
CID 116552707
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
methyl 2-(3-methoxyprop-1-en-2-ylamino)propanoate
CID 166967471
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
2-methoxy-N-propan-2-yloxyacetamide
CID 126991751
1-O-(2-hydroxypropyl) 4-O-methyl 2,3-dimethylbutanedioate
CID 155641970
(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
CID 90002690
4-methoxy-5-methyl-3-oxohexanoic acid
CID 134207966

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate?
The IUPAC name of methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate (CID 59877554) is methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate.
What is the SMILES notation for methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate?
The canonical SMILES for methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate is COCC(=O)C(OC)C(C)C(=O)OC.
What is the InChIKey of methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate?
The InChIKey is KWZWBAAEFRLASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-6(9(11)14-4)8(13-3)7(10)5-12-2/h6,8H,5H2,1-4H3.
What are the key properties of methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate?
methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate has a molecular weight of 204.22 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate is sourced from PubChem (CID 59877554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).