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

C23H29NO2 — CID 67642810

IUPAC(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
SMILESN#Cc1ccc(C2CCC(C3CCC(C/C=C/C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C23H29NO2/c24-16-18-6-10-20(11-7-18)22-14-12-21(13-15-22)19-8-4-17(5-9-19)2-1-3-23(25)26/h1,3,6-7,10-11,17,19,21-22H,2,4-5,8-9,12-15H2,(H,25,26)/b3-1+
InChIKeyGBHRWBBPDLJAED-HNQUOIGGSA-N
MW351.49 g/mol
LogP5.67
Rot. Bonds5

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

(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid (PubChem CID 67642810) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
PubChem CID67642810
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
SMILESN#Cc1ccc(C2CCC(C3CCC(C/C=C/C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C23H29NO2/c24-16-18-6-10-20(11-7-18)22-14-12-21(13-15-22)19-8-4-17(5-9-19)2-1-3-23(25)26/h1,3,6-7,10-11,17,19,21-22H,2,4-5,8-9,12-15H2,(H,25,26)/b3-1+
InChIKeyGBHRWBBPDLJAED-HNQUOIGGSA-N
XLogP5.67
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.67
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-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861
(E)-4-[4-(4-propylphenyl)cyclohexyl]but-2-enoic acid
CID 67642965
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
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-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
(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-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19695572
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid (CID 67642810) is (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid is N#Cc1ccc(C2CCC(C3CCC(C/C=C/C(=O)O)CC3)CC2)cc1.
What is the InChIKey of (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid?
The InChIKey is GBHRWBBPDLJAED-HNQUOIGGSA-N. The full InChI is InChI=1S/C23H29NO2/c24-16-18-6-10-20(11-7-18)22-14-12-21(13-15-22)19-8-4-17(5-9-19)2-1-3-23(25)26/h1,3,6-7,10-11,17,19,21-22H,2,4-5,8-9,12-15H2,(H,25,26)/b3-1+.
What are the key properties of (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid?
(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid has a molecular weight of 351.49 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid is sourced from PubChem (CID 67642810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).