methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate

C16H38O7 — CID 158389706

IUPACmethane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate
SMILESC.C.C.C.C.C.COC(=O)CCC(=O)OC(=O)COCC(C)=O
InChIInChI=1S/C10H14O7.6CH4/c1-7(11)5-16-6-10(14)17-9(13)4-3-8(12)15-2;;;;;;/h3-6H2,1-2H3;6*1H4
InChIKeyGWUMUPRWSZLUGC-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.43
Rot. Bonds7

About methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate

methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate (PubChem CID 158389706) has the molecular formula C16H38O7 and a molecular weight of 342.47 g/mol. Its IUPAC name is methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate.

Molecular Properties

Compound Namemethane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate
PubChem CID158389706
Molecular FormulaC16H38O7
Molecular Weight342.47 g/mol
Exact Mass342.26
IUPAC Namemethane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate
SMILESC.C.C.C.C.C.COC(=O)CCC(=O)OC(=O)COCC(C)=O
InChIInChI=1S/C10H14O7.6CH4/c1-7(11)5-16-6-10(14)17-9(13)4-3-8(12)15-2;;;;;;/h3-6H2,1-2H3;6*1H4
InChIKeyGWUMUPRWSZLUGC-UHFFFAOYSA-N
XLogP3.43
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methane;methyl 4-oxopentanoate
CID 157451764
1-ethoxypropan-2-one;methyl propanoate
CID 158504783
methyl 4-oxopentanoate;propan-2-one
CID 102601184
4-O-carbamoyl 1-O-methyl butanedioate
CID 175302695
methane;methyl 3-hydroxypropanoate
CID 165023436
methyl 7-oxooctanoate
CID 539108
1-hydroxypropan-2-one;methane;methyl propanoate
CID 162000894
3-oxobutanoyl 3-oxobutanoate
CID 18751461
dipropanoyl butanedioate
CID 146216618
CID 171374935
CID 171374935
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175
methyl 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 71676237

Frequently Asked Questions

What is the IUPAC name of methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate?
The IUPAC name of methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate (CID 158389706) is methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate.
What is the SMILES notation for methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate?
The canonical SMILES for methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate is C.C.C.C.C.C.COC(=O)CCC(=O)OC(=O)COCC(C)=O.
What is the InChIKey of methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate?
The InChIKey is GWUMUPRWSZLUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7.6CH4/c1-7(11)5-16-6-10(14)17-9(13)4-3-8(12)15-2;;;;;;/h3-6H2,1-2H3;6*1H4.
What are the key properties of methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate?
methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate has a molecular weight of 342.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-O-methyl 4-O-[2-(2-oxopropoxy)acetyl] butanedioate is sourced from PubChem (CID 158389706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).