oxiran-2-ylmethyl 12-aminododecanoate

C15H29NO3 — CID 139945465

IUPACoxiran-2-ylmethyl 12-aminododecanoate
SMILESNCCCCCCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C15H29NO3/c16-11-9-7-5-3-1-2-4-6-8-10-15(17)19-13-14-12-18-14/h14H,1-13,16H2
InChIKeyPZPUBHDSUVBBTG-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.79
Rot. Bonds13

About oxiran-2-ylmethyl 12-aminododecanoate

oxiran-2-ylmethyl 12-aminododecanoate (PubChem CID 139945465) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is oxiran-2-ylmethyl 12-aminododecanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 12-aminododecanoate
PubChem CID139945465
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nameoxiran-2-ylmethyl 12-aminododecanoate
SMILESNCCCCCCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C15H29NO3/c16-11-9-7-5-3-1-2-4-6-8-10-15(17)19-13-14-12-18-14/h14H,1-13,16H2
InChIKeyPZPUBHDSUVBBTG-UHFFFAOYSA-N
XLogP2.79
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 12-aminododecanoate?
The IUPAC name of oxiran-2-ylmethyl 12-aminododecanoate (CID 139945465) is oxiran-2-ylmethyl 12-aminododecanoate.
What is the SMILES notation for oxiran-2-ylmethyl 12-aminododecanoate?
The canonical SMILES for oxiran-2-ylmethyl 12-aminododecanoate is NCCCCCCCCCCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 12-aminododecanoate?
The InChIKey is PZPUBHDSUVBBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c16-11-9-7-5-3-1-2-4-6-8-10-15(17)19-13-14-12-18-14/h14H,1-13,16H2.
What are the key properties of oxiran-2-ylmethyl 12-aminododecanoate?
oxiran-2-ylmethyl 12-aminododecanoate has a molecular weight of 271.40 g/mol, XLogP of 2.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 12-aminododecanoate is sourced from PubChem (CID 139945465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).