(E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid

C15H22O7 — CID 22289370

IUPAC(E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid
SMILESCOCCOC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1
InChIInChI=1S/C15H22O7/c1-21-7-8-22-12(16)9-11(14(17)18)13(15(19)20)10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,17,18)(H,19,20)/b13-11+
InChIKeyWCBNXJBPEINMBO-ACCUITESSA-N
MW314.33 g/mol
LogP1.61
Rot. Bonds8

About (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid

(E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid (PubChem CID 22289370) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid
PubChem CID22289370
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid
SMILESCOCCOC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1
InChIInChI=1S/C15H22O7/c1-21-7-8-22-12(16)9-11(14(17)18)13(15(19)20)10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,17,18)(H,19,20)/b13-11+
InChIKeyWCBNXJBPEINMBO-ACCUITESSA-N
XLogP1.61
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid?
The IUPAC name of (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid (CID 22289370) is (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid is COCCOC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1.
What is the InChIKey of (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid?
The InChIKey is WCBNXJBPEINMBO-ACCUITESSA-N. The full InChI is InChI=1S/C15H22O7/c1-21-7-8-22-12(16)9-11(14(17)18)13(15(19)20)10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,17,18)(H,19,20)/b13-11+.
What are the key properties of (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid?
(E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid has a molecular weight of 314.33 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyclohexyl-3-[2-(2-methoxyethoxy)-2-oxoethyl]but-2-enedioic acid is sourced from PubChem (CID 22289370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).