methyl 2-aminooctadecanoate

C19H39NO2 — CID 14039058

IUPACmethyl 2-aminooctadecanoate
SMILESCCCCCCCCCCCCCCCCC(N)C(=O)OC
InChIInChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h18H,3-17,20H2,1-2H3
InChIKeyJHNLPCQKKNHGLY-UHFFFAOYSA-N
MW313.53 g/mol
LogP5.36
Rot. Bonds16

About methyl 2-aminooctadecanoate

methyl 2-aminooctadecanoate (PubChem CID 14039058) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is methyl 2-aminooctadecanoate.

Molecular Properties

Compound Namemethyl 2-aminooctadecanoate
PubChem CID14039058
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Namemethyl 2-aminooctadecanoate
SMILESCCCCCCCCCCCCCCCCC(N)C(=O)OC
InChIInChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h18H,3-17,20H2,1-2H3
InChIKeyJHNLPCQKKNHGLY-UHFFFAOYSA-N
XLogP5.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.36
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 methyl 2-aminooctadecanoate?
The IUPAC name of methyl 2-aminooctadecanoate (CID 14039058) is methyl 2-aminooctadecanoate.
What is the SMILES notation for methyl 2-aminooctadecanoate?
The canonical SMILES for methyl 2-aminooctadecanoate is CCCCCCCCCCCCCCCCC(N)C(=O)OC.
What is the InChIKey of methyl 2-aminooctadecanoate?
The InChIKey is JHNLPCQKKNHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h18H,3-17,20H2,1-2H3.
What are the key properties of methyl 2-aminooctadecanoate?
methyl 2-aminooctadecanoate has a molecular weight of 313.53 g/mol, XLogP of 5.36, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminooctadecanoate is sourced from PubChem (CID 14039058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).