methyl 2-(oxolan-2-ylmethylamino)octanoate

C14H27NO3 — CID 54889794

IUPACmethyl 2-(oxolan-2-ylmethylamino)octanoate
SMILESCCCCCCC(NCC1CCCO1)C(=O)OC
InChIInChI=1S/C14H27NO3/c1-3-4-5-6-9-13(14(16)17-2)15-11-12-8-7-10-18-12/h12-13,15H,3-11H2,1-2H3
InChIKeyNTTIRIAFBHWLSI-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.27
Rot. Bonds9

About methyl 2-(oxolan-2-ylmethylamino)octanoate

methyl 2-(oxolan-2-ylmethylamino)octanoate (PubChem CID 54889794) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl 2-(oxolan-2-ylmethylamino)octanoate.

Molecular Properties

Compound Namemethyl 2-(oxolan-2-ylmethylamino)octanoate
PubChem CID54889794
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl 2-(oxolan-2-ylmethylamino)octanoate
SMILESCCCCCCC(NCC1CCCO1)C(=O)OC
InChIInChI=1S/C14H27NO3/c1-3-4-5-6-9-13(14(16)17-2)15-11-12-8-7-10-18-12/h12-13,15H,3-11H2,1-2H3
InChIKeyNTTIRIAFBHWLSI-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-(oxolan-2-ylmethylamino)octanoate?
The IUPAC name of methyl 2-(oxolan-2-ylmethylamino)octanoate (CID 54889794) is methyl 2-(oxolan-2-ylmethylamino)octanoate.
What is the SMILES notation for methyl 2-(oxolan-2-ylmethylamino)octanoate?
The canonical SMILES for methyl 2-(oxolan-2-ylmethylamino)octanoate is CCCCCCC(NCC1CCCO1)C(=O)OC.
What is the InChIKey of methyl 2-(oxolan-2-ylmethylamino)octanoate?
The InChIKey is NTTIRIAFBHWLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-3-4-5-6-9-13(14(16)17-2)15-11-12-8-7-10-18-12/h12-13,15H,3-11H2,1-2H3.
What are the key properties of methyl 2-(oxolan-2-ylmethylamino)octanoate?
methyl 2-(oxolan-2-ylmethylamino)octanoate has a molecular weight of 257.37 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxolan-2-ylmethylamino)octanoate is sourced from PubChem (CID 54889794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).