tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C14H20O7 — CID 11781545

IUPACtert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCOCOC(CC(=O)OC(C)(C)C)C1=C(C)C(=O)OC1=O
InChIInChI=1S/C14H20O7/c1-8-11(13(17)20-12(8)16)9(19-7-18-5)6-10(15)21-14(2,3)4/h9H,6-7H2,1-5H3
InChIKeyYVVNTADHGVHJLH-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.11
Rot. Bonds6

About tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 11781545) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID11781545
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Nametert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCOCOC(CC(=O)OC(C)(C)C)C1=C(C)C(=O)OC1=O
InChIInChI=1S/C14H20O7/c1-8-11(13(17)20-12(8)16)9(19-7-18-5)6-10(15)21-14(2,3)4/h9H,6-7H2,1-5H3
InChIKeyYVVNTADHGVHJLH-UHFFFAOYSA-N
XLogP1.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,3-diaminopropanoate
CID 57031897
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CID 7019655
tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate
CID 10018897
tert-butyl (3S,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate
CID 135717549
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl 3,3-diethoxypropanoate
CID 13066056
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate
CID 86688864
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 11781545) is tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is COCOC(CC(=O)OC(C)(C)C)C1=C(C)C(=O)OC1=O.
What is the InChIKey of tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is YVVNTADHGVHJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-8-11(13(17)20-12(8)16)9(19-7-18-5)6-10(15)21-14(2,3)4/h9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 300.31 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 11781545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).