[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate

C19H21NO3 — CID 19612930

IUPAC[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OC2CCC(CC/C=C/C=O)CC2)cc1
InChIInChI=1S/C19H21NO3/c20-14-16-5-9-17(10-6-16)19(22)23-18-11-7-15(8-12-18)4-2-1-3-13-21/h1,3,5-6,9-10,13,15,18H,2,4,7-8,11-12H2/b3-1+
InChIKeyBYALIWYJYSZESB-HNQUOIGGSA-N
MW311.38 g/mol
LogP3.81
Rot. Bonds6

About [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate

[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate (PubChem CID 19612930) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
PubChem CID19612930
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OC2CCC(CC/C=C/C=O)CC2)cc1
InChIInChI=1S/C19H21NO3/c20-14-16-5-9-17(10-6-16)19(22)23-18-11-7-15(8-12-18)4-2-1-3-13-21/h1,3,5-6,9-10,13,15,18H,2,4,7-8,11-12H2/b3-1+
InChIKeyBYALIWYJYSZESB-HNQUOIGGSA-N
XLogP3.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate
CID 54505657
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
CID 54542637
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
CID 56637470
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
[4-[(Z)-4-cyano-4-fluorobut-3-enyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 67590934
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
CID 54103105
[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317887
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate
CID 123376885
4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
CID 106203248
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
CID 141222562

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate?
The IUPAC name of [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate (CID 19612930) is [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate.
What is the SMILES notation for [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate?
The canonical SMILES for [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OC2CCC(CC/C=C/C=O)CC2)cc1.
What is the InChIKey of [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate?
The InChIKey is BYALIWYJYSZESB-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H21NO3/c20-14-16-5-9-17(10-6-16)19(22)23-18-11-7-15(8-12-18)4-2-1-3-13-21/h1,3,5-6,9-10,13,15,18H,2,4,7-8,11-12H2/b3-1+.
What are the key properties of [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate?
[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate is sourced from PubChem (CID 19612930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).