[2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate

C19H32O9 — CID 162501249

IUPAC[2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
SMILESCCC(COCCOCCOC)(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C19H32O9/c1-5-19(13-27-17(22)10-15(2)20,14-28-18(23)11-16(3)21)12-26-9-8-25-7-6-24-4/h5-14H2,1-4H3
InChIKeyNJVYKSPUYHODHF-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.11
Rot. Bonds17

About [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate

[2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate (PubChem CID 162501249) has the molecular formula C19H32O9 and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
PubChem CID162501249
Molecular FormulaC19H32O9
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name[2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
SMILESCCC(COCCOCCOC)(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C19H32O9/c1-5-19(13-27-17(22)10-15(2)20,14-28-18(23)11-16(3)21)12-26-9-8-25-7-6-24-4/h5-14H2,1-4H3
InChIKeyNJVYKSPUYHODHF-UHFFFAOYSA-N
XLogP1.11
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethoxymethyl)-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 162501245
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777
2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate
CID 158696006
2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3-oxobutanoate;2-[2-(3-oxobutanoyloxy)ethoxy]ethyl 3-oxobutanoate;2-(3-oxobutanoyloxy)ethyl 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;1-[2-(3-oxobutanoyloxy)propoxy]propan-2-yl 3-oxobutanoate
CID 158242183
butan-2-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 161208459
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
[2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 138712368
2-ethyl-2-[2-(2-methoxyethoxy)ethoxymethyl]butane-1-sulfonyl chloride
CID 113427535
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
2-ethyl-2-[3-(2-methoxyethoxy)propoxymethyl]butane-1-sulfonamide
CID 103407379
2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
CID 165363783
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate?
The IUPAC name of [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate (CID 162501249) is [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate is CCC(COCCOCCOC)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.
What is the InChIKey of [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate?
The InChIKey is NJVYKSPUYHODHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O9/c1-5-19(13-27-17(22)10-15(2)20,14-28-18(23)11-16(3)21)12-26-9-8-25-7-6-24-4/h5-14H2,1-4H3.
What are the key properties of [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate?
[2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate has a molecular weight of 404.46 g/mol, XLogP of 1.11, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate is sourced from PubChem (CID 162501249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).