4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid

C25H34N2O2 — CID 70450276

IUPAC4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESN#CCCC1CCC(C2(C3(CCC#N)CCCCC3)C=CC(C(=O)O)C=C2)CC1
InChIInChI=1S/C25H34N2O2/c26-18-4-6-20-7-9-22(10-8-20)25(16-11-21(12-17-25)23(28)29)24(15-5-19-27)13-2-1-3-14-24/h11-12,16-17,20-22H,1-10,13-15H2,(H,28,29)
InChIKeyVHUUANJIHHLOEB-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.16
Rot. Bonds7

About 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid

4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 70450276) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID70450276
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESN#CCCC1CCC(C2(C3(CCC#N)CCCCC3)C=CC(C(=O)O)C=C2)CC1
InChIInChI=1S/C25H34N2O2/c26-18-4-6-20-7-9-22(10-8-20)25(16-11-21(12-17-25)23(28)29)24(15-5-19-27)13-2-1-3-14-24/h11-12,16-17,20-22H,1-10,13-15H2,(H,28,29)
InChIKeyVHUUANJIHHLOEB-UHFFFAOYSA-N
XLogP6.16
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid (CID 70450276) is 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid is N#CCCC1CCC(C2(C3(CCC#N)CCCCC3)C=CC(C(=O)O)C=C2)CC1.
What is the InChIKey of 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is VHUUANJIHHLOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c26-18-4-6-20-7-9-22(10-8-20)25(16-11-21(12-17-25)23(28)29)24(15-5-19-27)13-2-1-3-14-24/h11-12,16-17,20-22H,1-10,13-15H2,(H,28,29).
What are the key properties of 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid?
4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 394.56 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 70450276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).