(E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid

C12H16O5 — CID 22289234

IUPAC(E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(/CC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C12H16O5/c1-7(11(14)15)9(12(16)17)6-10(13)8-4-2-3-5-8/h8H,2-6H2,1H3,(H,14,15)(H,16,17)/b9-7+
InChIKeyMDIWKIPGIVIKQS-VQHVLOKHSA-N
MW240.25 g/mol
LogP1.62
Rot. Bonds5

About (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid

(E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid (PubChem CID 22289234) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid
PubChem CID22289234
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(/CC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C12H16O5/c1-7(11(14)15)9(12(16)17)6-10(13)8-4-2-3-5-8/h8H,2-6H2,1H3,(H,14,15)(H,16,17)/b9-7+
InChIKeyMDIWKIPGIVIKQS-VQHVLOKHSA-N
XLogP1.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.62
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-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid?
The IUPAC name of (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid (CID 22289234) is (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid?
The canonical SMILES for (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid is C/C(C(=O)O)=C(/CC(=O)C1CCCC1)C(=O)O.
What is the InChIKey of (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid?
The InChIKey is MDIWKIPGIVIKQS-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(11(14)15)9(12(16)17)6-10(13)8-4-2-3-5-8/h8H,2-6H2,1H3,(H,14,15)(H,16,17)/b9-7+.
What are the key properties of (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid?
(E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid has a molecular weight of 240.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid is sourced from PubChem (CID 22289234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).