2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid

C17H26O10 — CID 22289360

IUPAC2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCOC)C(C)C(=O)OCCOC
InChIInChI=1S/C17H26O10/c1-10(13(18)19)17(16(22)23,11(2)14(20)26-8-6-24-4)12(3)15(21)27-9-7-25-5/h11-12H,1,6-9H2,2-5H3,(H,18,19)(H,22,23)
InChIKeyJFNYGEMOIVDGHC-UHFFFAOYSA-N
MW390.39 g/mol
LogP0.35
Rot. Bonds13

About 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid

2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid (PubChem CID 22289360) has the molecular formula C17H26O10 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid
PubChem CID22289360
Molecular FormulaC17H26O10
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCOC)C(C)C(=O)OCCOC
InChIInChI=1S/C17H26O10/c1-10(13(18)19)17(16(22)23,11(2)14(20)26-8-6-24-4)12(3)15(21)27-9-7-25-5/h11-12H,1,6-9H2,2-5H3,(H,18,19)(H,22,23)
InChIKeyJFNYGEMOIVDGHC-UHFFFAOYSA-N
XLogP0.35
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.35
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-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289515
2-methoxyethyl acetate;2-methylprop-2-enoic acid
CID 162012493
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289332
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
2-methoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018500
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-methoxyethyl 2-amino-3-hydroxybutanoate
CID 61279925
2-methoxyethyl 2,4-dimethylpentanoate
CID 142740017
2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
CID 22289074
2-(2-methoxyethoxy)prop-2-enoic acid;2-methoxyethyl prop-2-enoate
CID 175833181
2-methoxyethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559833
bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid?
The IUPAC name of 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid (CID 22289360) is 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid.
What is the SMILES notation for 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid?
The canonical SMILES for 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid is C=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCOC)C(C)C(=O)OCCOC.
What is the InChIKey of 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid?
The InChIKey is JFNYGEMOIVDGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O10/c1-10(13(18)19)17(16(22)23,11(2)14(20)26-8-6-24-4)12(3)15(21)27-9-7-25-5/h11-12H,1,6-9H2,2-5H3,(H,18,19)(H,22,23).
What are the key properties of 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid?
2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid has a molecular weight of 390.39 g/mol, XLogP of 0.35, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[1-(2-methoxyethoxy)-1-oxopropan-2-yl]-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).