octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate

C18H33NO3 — CID 91692159

IUPACoctyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-7-11-14-22-17(20)15-19(2)18(21)16-12-9-8-10-13-16/h16H,3-15H2,1-2H3
InChIKeyZAGRALKGNKAAQY-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.93
Rot. Bonds10

About octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate

octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate (PubChem CID 91692159) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameoctyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
PubChem CID91692159
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nameoctyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-7-11-14-22-17(20)15-19(2)18(21)16-12-9-8-10-13-16/h16H,3-15H2,1-2H3
InChIKeyZAGRALKGNKAAQY-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The IUPAC name of octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate (CID 91692159) is octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate.
What is the SMILES notation for octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The canonical SMILES for octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate is CCCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1.
What is the InChIKey of octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The InChIKey is ZAGRALKGNKAAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-3-4-5-6-7-11-14-22-17(20)15-19(2)18(21)16-12-9-8-10-13-16/h16H,3-15H2,1-2H3.
What are the key properties of octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate has a molecular weight of 311.47 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[cyclohexanecarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91692159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).