(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid

C17H19NO2 — CID 67642976

IUPAC(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
SMILESN#Cc1ccc(C2CCC(C/C=C/C(=O)O)CC2)cc1
InChIInChI=1S/C17H19NO2/c18-12-14-6-10-16(11-7-14)15-8-4-13(5-9-15)2-1-3-17(19)20/h1,3,6-7,10-11,13,15H,2,4-5,8-9H2,(H,19,20)/b3-1+
InChIKeyASQYJWABZDRNCZ-HNQUOIGGSA-N
MW269.34 g/mol
LogP3.86
Rot. Bonds4

About (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid

(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid (PubChem CID 67642976) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
PubChem CID67642976
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
SMILESN#Cc1ccc(C2CCC(C/C=C/C(=O)O)CC2)cc1
InChIInChI=1S/C17H19NO2/c18-12-14-6-10-16(11-7-14)15-8-4-13(5-9-15)2-1-3-17(19)20/h1,3,6-7,10-11,13,15H,2,4-5,8-9H2,(H,19,20)/b3-1+
InChIKeyASQYJWABZDRNCZ-HNQUOIGGSA-N
XLogP3.86
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
CID 67642810
4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861
(E)-4-[4-(4-propylphenyl)cyclohexyl]but-2-enoic acid
CID 67642965
4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile
CID 19695304
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
(2E,4E)-6-[4-(4-fluorophenyl)cyclohexyl]hexa-2,4-dienoic acid
CID 18689105
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
CID 56637470
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[4-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101
4-[(E)-3-cyclopropylprop-1-enyl]benzonitrile
CID 150509370
[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid (CID 67642976) is (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid is N#Cc1ccc(C2CCC(C/C=C/C(=O)O)CC2)cc1.
What is the InChIKey of (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid?
The InChIKey is ASQYJWABZDRNCZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C17H19NO2/c18-12-14-6-10-16(11-7-14)15-8-4-13(5-9-15)2-1-3-17(19)20/h1,3,6-7,10-11,13,15H,2,4-5,8-9H2,(H,19,20)/b3-1+.
What are the key properties of (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid?
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid is sourced from PubChem (CID 67642976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).