(E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid

C14H20O6 — CID 22289152

IUPAC(E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid
SMILESCOCC/C(C(=O)O)=C(/CC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C14H20O6/c1-20-7-6-10(13(16)17)11(14(18)19)8-12(15)9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/b11-10+
InChIKeyQMBUEAXQYPJVHX-ZHACJKMWSA-N
MW284.31 g/mol
LogP1.64
Rot. Bonds8

About (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid

(E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid (PubChem CID 22289152) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid
PubChem CID22289152
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid
SMILESCOCC/C(C(=O)O)=C(/CC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C14H20O6/c1-20-7-6-10(13(16)17)11(14(18)19)8-12(15)9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/b11-10+
InChIKeyQMBUEAXQYPJVHX-ZHACJKMWSA-N
XLogP1.64
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid
CID 22289259
methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
1-cyclopentyl-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178926
N-(2-methoxyethoxy)cyclohexanecarboxamide
CID 79675541
N-cycloheptyl-3-methoxypropanamide
CID 110839127
2-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 64813718
1-cyclopentyl-2-(3-methoxypropylsulfonyl)ethanone
CID 104756176
(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate
CID 22289458
1-cyclohexylpropan-1-one;ethane;3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 169158833
4-cyclopentyl-4-oxobutanoic acid
CID 10630985
1-cyclohexyl-2-dimethoxyphosphorylethanone
CID 13187487
2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid (CID 22289152) is (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid is COCC/C(C(=O)O)=C(/CC(=O)C1CCCC1)C(=O)O.
What is the InChIKey of (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid?
The InChIKey is QMBUEAXQYPJVHX-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H20O6/c1-20-7-6-10(13(16)17)11(14(18)19)8-12(15)9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/b11-10+.
What are the key properties of (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid?
(E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid has a molecular weight of 284.31 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid is sourced from PubChem (CID 22289152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).