2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid

C17H26O10 — CID 22288958

IUPAC2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCOCC)(CC(=O)OCCOCC)C(=O)O
InChIInChI=1S/C17H26O10/c1-4-24-6-8-26-13(18)10-17(16(22)23,12(3)15(20)21)11-14(19)27-9-7-25-5-2/h3-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVJNLJSMPEULUSQ-UHFFFAOYSA-N
MW390.39 g/mol
LogP0.64
Rot. Bonds15

About 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid

2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid (PubChem CID 22288958) has the molecular formula C17H26O10 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
PubChem CID22288958
Molecular FormulaC17H26O10
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCOCC)(CC(=O)OCCOCC)C(=O)O
InChIInChI=1S/C17H26O10/c1-4-24-6-8-26-13(18)10-17(16(22)23,12(3)15(20)21)11-14(19)27-9-7-25-5-2/h3-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVJNLJSMPEULUSQ-UHFFFAOYSA-N
XLogP0.64
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22288994
2,2-Bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
CID 22289008
2-[2-(2-Ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
2-[2-(2-Ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid
CID 22289052
2-(2-Cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid
CID 22289080
2,2-Bis(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289086
2,2-Bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
CID 22289120
2-(2-Cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
CID 22289132
2-(2-Ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
CID 22289138
3-Methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid
CID 22289158
2-[2-(2-Ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioic acid
CID 22289160
2-(2-Ethoxy-2-oxoethyl)-2-methyl-3-methylidenebutanedioic acid
CID 22289166

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The IUPAC name of 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid (CID 22288958) is 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid.
What is the SMILES notation for 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The canonical SMILES for 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC(=O)OCCOCC)(CC(=O)OCCOCC)C(=O)O.
What is the InChIKey of 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The InChIKey is VJNLJSMPEULUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O10/c1-4-24-6-8-26-13(18)10-17(16(22)23,12(3)15(20)21)11-14(19)27-9-7-25-5-2/h3-11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid has a molecular weight of 390.39 g/mol, XLogP of 0.64, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid is sourced from PubChem (CID 22288958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).