(E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid

C16H24O5 — CID 22289276

IUPAC(E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid
SMILESCCCC/C(C(=O)O)=C(/CC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H24O5/c1-2-3-9-12(15(18)19)13(16(20)21)10-14(17)11-7-5-4-6-8-11/h11H,2-10H2,1H3,(H,18,19)(H,20,21)/b13-12+
InChIKeyQYAZAVHVYZHSOF-OUKQBFOZSA-N
MW296.36 g/mol
LogP3.18
Rot. Bonds8

About (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid

(E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid (PubChem CID 22289276) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid
PubChem CID22289276
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid
SMILESCCCC/C(C(=O)O)=C(/CC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H24O5/c1-2-3-9-12(15(18)19)13(16(20)21)10-14(17)11-7-5-4-6-8-11/h11H,2-10H2,1H3,(H,18,19)(H,20,21)/b13-12+
InChIKeyQYAZAVHVYZHSOF-OUKQBFOZSA-N
XLogP3.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid (CID 22289276) is (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid is CCCC/C(C(=O)O)=C(/CC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid?
The InChIKey is QYAZAVHVYZHSOF-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H24O5/c1-2-3-9-12(15(18)19)13(16(20)21)10-14(17)11-7-5-4-6-8-11/h11H,2-10H2,1H3,(H,18,19)(H,20,21)/b13-12+.
What are the key properties of (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid?
(E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid has a molecular weight of 296.36 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butyl-3-(2-cyclohexyl-2-oxoethyl)but-2-enedioic acid is sourced from PubChem (CID 22289276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).