methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid

C9H18O5 — CID 157127007

IUPACmethane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
SMILESC.C.COCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C7H10O5.2CH4/c1-11-4-5-12-7(10)3-2-6(8)9;;/h2-3H,4-5H2,1H3,(H,8,9);2*1H4/b3-2+;;
InChIKeyAIPUITVJQUVJRE-WTVBWJGASA-N
MW206.24 g/mol
LogP1.09
Rot. Bonds5

About methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid

methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid (PubChem CID 157127007) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namemethane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
PubChem CID157127007
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Namemethane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
SMILESC.C.COCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C7H10O5.2CH4/c1-11-4-5-12-7(10)3-2-6(8)9;;/h2-3H,4-5H2,1H3,(H,8,9);2*1H4/b3-2+;;
InChIKeyAIPUITVJQUVJRE-WTVBWJGASA-N
XLogP1.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-(methoxymethoxy)-4-oxobut-2-enoic acid
CID 54076670
zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)
CID 162085133
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
(E)-4-(2-ethenoxyethoxy)-4-oxobut-2-enoic acid
CID 139924951
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid
CID 90437728
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
2-methoxyethyl (Z)-4-aminobut-2-enoate
CID 124635031
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate
CID 91693792
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186

Frequently Asked Questions

What is the IUPAC name of methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid?
The IUPAC name of methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid (CID 157127007) is methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid is C.C.COCCOC(=O)/C=C/C(=O)O.
What is the InChIKey of methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid?
The InChIKey is AIPUITVJQUVJRE-WTVBWJGASA-N. The full InChI is InChI=1S/C7H10O5.2CH4/c1-11-4-5-12-7(10)3-2-6(8)9;;/h2-3H,4-5H2,1H3,(H,8,9);2*1H4/b3-2+;;.
What are the key properties of methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid?
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid has a molecular weight of 206.24 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 157127007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).