(E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid

C18H28O7 — CID 22289308

IUPAC(E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid
SMILESCCCCOCCOC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1
InChIInChI=1S/C18H28O7/c1-2-3-9-24-10-11-25-15(19)12-14(17(20)21)16(18(22)23)13-7-5-4-6-8-13/h13H,2-12H2,1H3,(H,20,21)(H,22,23)/b16-14+
InChIKeyAFYFJHDYMWCYAZ-JQIJEIRASA-N
MW356.42 g/mol
LogP2.78
Rot. Bonds11

About (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid

(E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid (PubChem CID 22289308) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid
PubChem CID22289308
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid
SMILESCCCCOCCOC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1
InChIInChI=1S/C18H28O7/c1-2-3-9-24-10-11-25-15(19)12-14(17(20)21)16(18(22)23)13-7-5-4-6-8-13/h13H,2-12H2,1H3,(H,20,21)(H,22,23)/b16-14+
InChIKeyAFYFJHDYMWCYAZ-JQIJEIRASA-N
XLogP2.78
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.78
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-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid?
The IUPAC name of (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid (CID 22289308) is (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid?
The canonical SMILES for (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid is CCCCOCCOC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1.
What is the InChIKey of (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid?
The InChIKey is AFYFJHDYMWCYAZ-JQIJEIRASA-N. The full InChI is InChI=1S/C18H28O7/c1-2-3-9-24-10-11-25-15(19)12-14(17(20)21)16(18(22)23)13-7-5-4-6-8-13/h13H,2-12H2,1H3,(H,20,21)(H,22,23)/b16-14+.
What are the key properties of (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid?
(E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid has a molecular weight of 356.42 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2-butoxyethoxy)-2-oxoethyl]-3-cyclohexylbut-2-enedioic acid is sourced from PubChem (CID 22289308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).