4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid

C22H41NO2 — CID 57114084

IUPAC4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C2(C(=O)O)CCC(NCCCC)CC2)CC1
InChIInChI=1S/C22H41NO2/c1-3-5-7-8-18-9-11-19(12-10-18)22(21(24)25)15-13-20(14-16-22)23-17-6-4-2/h18-20,23H,3-17H2,1-2H3,(H,24,25)
InChIKeyNFHQDTRWWRWHCJ-UHFFFAOYSA-N
MW351.58 g/mol
LogP5.78
Rot. Bonds10

About 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid

4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 57114084) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID57114084
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C2(C(=O)O)CCC(NCCCC)CC2)CC1
InChIInChI=1S/C22H41NO2/c1-3-5-7-8-18-9-11-19(12-10-18)22(21(24)25)15-13-20(14-16-22)23-17-6-4-2/h18-20,23H,3-17H2,1-2H3,(H,24,25)
InChIKeyNFHQDTRWWRWHCJ-UHFFFAOYSA-N
XLogP5.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid (CID 57114084) is 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCC1CCC(C2(C(=O)O)CCC(NCCCC)CC2)CC1.
What is the InChIKey of 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is NFHQDTRWWRWHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-3-5-7-8-18-9-11-19(12-10-18)22(21(24)25)15-13-20(14-16-22)23-17-6-4-2/h18-20,23H,3-17H2,1-2H3,(H,24,25).
What are the key properties of 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid?
4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 351.58 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57114084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).