7-methyloctyl 6-aminohexanoate

C15H31NO2 — CID 3085692

IUPAC7-methyloctyl 6-aminohexanoate
SMILESCC(C)CCCCCCOC(=O)CCCCCN
InChIInChI=1S/C15H31NO2/c1-14(2)10-6-3-4-9-13-18-15(17)11-7-5-8-12-16/h14H,3-13,16H2,1-2H3
InChIKeyYTBVJJCLLLCHCU-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.66
Rot. Bonds12

About 7-methyloctyl 6-aminohexanoate

7-methyloctyl 6-aminohexanoate (PubChem CID 3085692) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 7-methyloctyl 6-aminohexanoate.

Molecular Properties

Compound Name7-methyloctyl 6-aminohexanoate
PubChem CID3085692
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name7-methyloctyl 6-aminohexanoate
SMILESCC(C)CCCCCCOC(=O)CCCCCN
InChIInChI=1S/C15H31NO2/c1-14(2)10-6-3-4-9-13-18-15(17)11-7-5-8-12-16/h14H,3-13,16H2,1-2H3
InChIKeyYTBVJJCLLLCHCU-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 7-methyloctyl 6-aminohexanoate?
The IUPAC name of 7-methyloctyl 6-aminohexanoate (CID 3085692) is 7-methyloctyl 6-aminohexanoate.
What is the SMILES notation for 7-methyloctyl 6-aminohexanoate?
The canonical SMILES for 7-methyloctyl 6-aminohexanoate is CC(C)CCCCCCOC(=O)CCCCCN.
What is the InChIKey of 7-methyloctyl 6-aminohexanoate?
The InChIKey is YTBVJJCLLLCHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-14(2)10-6-3-4-9-13-18-15(17)11-7-5-8-12-16/h14H,3-13,16H2,1-2H3.
What are the key properties of 7-methyloctyl 6-aminohexanoate?
7-methyloctyl 6-aminohexanoate has a molecular weight of 257.42 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 6-aminohexanoate is sourced from PubChem (CID 3085692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).