dodecyl 3-imino-2-methylpropanoate

C16H31NO2 — CID 57067954

IUPACdodecyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)15(2)14-17/h14-15,17H,3-13H2,1-2H3/b17-14+
InChIKeyMSLYPNFIEPNLFZ-SAPNQHFASA-N
MW269.43 g/mol
LogP4.74
Rot. Bonds13

About dodecyl 3-imino-2-methylpropanoate

dodecyl 3-imino-2-methylpropanoate (PubChem CID 57067954) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is dodecyl 3-imino-2-methylpropanoate.

Molecular Properties

Compound Namedodecyl 3-imino-2-methylpropanoate
PubChem CID57067954
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Namedodecyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)15(2)14-17/h14-15,17H,3-13H2,1-2H3/b17-14+
InChIKeyMSLYPNFIEPNLFZ-SAPNQHFASA-N
XLogP4.74
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-imino-2-methylpropanoate?
The IUPAC name of dodecyl 3-imino-2-methylpropanoate (CID 57067954) is dodecyl 3-imino-2-methylpropanoate.
What is the SMILES notation for dodecyl 3-imino-2-methylpropanoate?
The canonical SMILES for dodecyl 3-imino-2-methylpropanoate is [H]/N=C/C(C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 3-imino-2-methylpropanoate?
The InChIKey is MSLYPNFIEPNLFZ-SAPNQHFASA-N. The full InChI is InChI=1S/C16H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)15(2)14-17/h14-15,17H,3-13H2,1-2H3/b17-14+.
What are the key properties of dodecyl 3-imino-2-methylpropanoate?
dodecyl 3-imino-2-methylpropanoate has a molecular weight of 269.43 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-imino-2-methylpropanoate is sourced from PubChem (CID 57067954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).