2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate

C12H16O7-2 — CID 22289137

IUPAC2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CCOC)(CC(=O)OCC)C(=O)[O-]
InChIInChI=1S/C12H18O7/c1-4-19-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)/p-2
InChIKeyWGMHIESDCHQMQO-UHFFFAOYSA-L
MW272.25 g/mol
LogP-1.98
Rot. Bonds9

About 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate

2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate (PubChem CID 22289137) has the molecular formula C12H16O7-2 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
PubChem CID22289137
Molecular FormulaC12H16O7-2
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CCOC)(CC(=O)OCC)C(=O)[O-]
InChIInChI=1S/C12H18O7/c1-4-19-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)/p-2
InChIKeyWGMHIESDCHQMQO-UHFFFAOYSA-L
XLogP-1.98
TPSA115.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate
CID 22289159
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289331
2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289309
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289502
2,2-bis[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289515
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
CID 22289074
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate
CID 89319202
diethyl 2-ethyl-2-(4-methoxybutyl)propanedioate
CID 104651057

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate (CID 22289137) is 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate is C=C(C(=O)[O-])C(CCOC)(CC(=O)OCC)C(=O)[O-].
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate?
The InChIKey is WGMHIESDCHQMQO-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18O7/c1-4-19-9(13)7-12(11(16)17,5-6-18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)/p-2.
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate?
2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate has a molecular weight of 272.25 g/mol, XLogP of -1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate is sourced from PubChem (CID 22289137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).