heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate

C17H31NO3 — CID 91692158

IUPACheptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C17H31NO3/c1-3-4-5-6-10-13-21-16(19)14-18(2)17(20)15-11-8-7-9-12-15/h15H,3-14H2,1-2H3
InChIKeyLXBGDLXBEZBASC-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.54
Rot. Bonds9

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

heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate (PubChem CID 91692158) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
PubChem CID91692158
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameheptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C17H31NO3/c1-3-4-5-6-10-13-21-16(19)14-18(2)17(20)15-11-8-7-9-12-15/h15H,3-14H2,1-2H3
InChIKeyLXBGDLXBEZBASC-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.54
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 heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The IUPAC name of heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate (CID 91692158) is heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate.
What is the SMILES notation for heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The canonical SMILES for heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate is CCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1.
What is the InChIKey of heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The InChIKey is LXBGDLXBEZBASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-4-5-6-10-13-21-16(19)14-18(2)17(20)15-11-8-7-9-12-15/h15H,3-14H2,1-2H3.
What are the key properties of heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate has a molecular weight of 297.44 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[cyclohexanecarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91692158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).