2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid

C13H20O8 — CID 91537678

IUPAC2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid
SMILESCOCCOC(=O)CC(CCOC)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H20O8/c1-19-4-3-9(7-12(16)21-6-5-20-2)10(13(17)18)8-11(14)15/h3-8H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyKSSFISRWVNRZKS-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.46
Rot. Bonds11

About 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid

2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid (PubChem CID 91537678) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid.

Molecular Properties

Compound Name2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid
PubChem CID91537678
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid
SMILESCOCCOC(=O)CC(CCOC)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H20O8/c1-19-4-3-9(7-12(16)21-6-5-20-2)10(13(17)18)8-11(14)15/h3-8H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyKSSFISRWVNRZKS-UHFFFAOYSA-N
XLogP0.46
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-methoxy-5-oxohexan-3-ylidene)butanedioic acid
CID 91284220
2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
CID 139223532
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231
3-methoxypropanoic acid;yttrium
CID 87432975
2-nonan-5-ylidenebutanedioic acid
CID 54018496
2-methoxyethyl 5-methoxypentanoate
CID 58454735
4-O-(2-methoxyethyl) 1-O-(3-oxopropyl) butanedioate
CID 144983599
2-methoxyethyl 4-(methylamino)-4-oxobutanoate
CID 159443764
3-(3-methylbut-3-enoxy)-3-oxopropanoic acid
CID 89074046
2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid
CID 90975268
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
2-methoxyethyl butanoate;tris(prop-1-ene)
CID 173481556

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid?
The IUPAC name of 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid (CID 91537678) is 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid.
What is the SMILES notation for 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid?
The canonical SMILES for 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid is COCCOC(=O)CC(CCOC)=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid?
The InChIKey is KSSFISRWVNRZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-19-4-3-9(7-12(16)21-6-5-20-2)10(13(17)18)8-11(14)15/h3-8H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid?
2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid has a molecular weight of 304.30 g/mol, XLogP of 0.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-1-(2-methoxyethoxy)-1-oxopentan-3-ylidene]butanedioic acid is sourced from PubChem (CID 91537678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).