4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C20H35NO3 — CID 13044036

IUPAC4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C20H35NO3/c1-2-3-4-5-15-6-10-17(11-7-15)19(22)21-14-16-8-12-18(13-9-16)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyZVEQJINBPVXOSB-UHFFFAOYSA-N
MW337.50 g/mol
LogP4.38
Rot. Bonds8

About 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 13044036) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID13044036
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C20H35NO3/c1-2-3-4-5-15-6-10-17(11-7-15)19(22)21-14-16-8-12-18(13-9-16)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyZVEQJINBPVXOSB-UHFFFAOYSA-N
XLogP4.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.38
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-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 13044036) is 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid is CCCCCC1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZVEQJINBPVXOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-2-3-4-5-15-6-10-17(11-7-15)19(22)21-14-16-8-12-18(13-9-16)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 337.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-pentylcyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 13044036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).