(Z)-4-(4-hexylphenyl)-4-oxo-but-2-enoicacid

CovInDB Inhibitor

CI002621

Name

(Z)-4-(4-hexylphenyl)-4-oxo-but-2-enoicacid

Molecular Formula

C₁₆H₂₀O₃

Molecular Weight

260.14 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(Z)-4-(4-hexylphenyl)-4-oxo-but-2-enoicacid

InChI

InChI=1S/C16H20O3/c1-2-3-4-5-6-13-7-9-14(10-8-13)15(17)11-12-16(18)19/h7-12H,2-6H2,1H3,(H,18,19)/b12-11-

InChI Key

HKEVTQICMJNUNY-QXMHVHEDSA-N

Canonical SMILES

CCCCCCc1ccc(C(=O)/C=C\C(=O)O)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

260.14 g/mol

Computed by RDKit

logP

4.11

Computed by ALOGPS

logS

-5.13

Computed by ALOGPS

Heavy Atom Count

19

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

2

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

54.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.