(E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid

C14H20O5 — CID 22289056

IUPAC(E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid
SMILESCCC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1
InChIInChI=1S/C14H20O5/c1-2-10(15)8-11(13(16)17)12(14(18)19)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/b12-11+
InChIKeyZQGNMFYTRHNIIN-VAWYXSNFSA-N
MW268.31 g/mol
LogP2.40
Rot. Bonds6

About (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid

(E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid (PubChem CID 22289056) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid
PubChem CID22289056
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid
SMILESCCC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1
InChIInChI=1S/C14H20O5/c1-2-10(15)8-11(13(16)17)12(14(18)19)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/b12-11+
InChIKeyZQGNMFYTRHNIIN-VAWYXSNFSA-N
XLogP2.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.40
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-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid?
The IUPAC name of (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid (CID 22289056) is (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid is CCC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1.
What is the InChIKey of (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid?
The InChIKey is ZQGNMFYTRHNIIN-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H20O5/c1-2-10(15)8-11(13(16)17)12(14(18)19)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/b12-11+.
What are the key properties of (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid?
(E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid has a molecular weight of 268.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid is sourced from PubChem (CID 22289056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).