dodecyl 4-iminobutanoate

C16H31NO2 — CID 88729742

IUPACdodecyl 4-iminobutanoate
SMILES[H]/N=C/CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18)13-12-14-17/h14,17H,2-13,15H2,1H3/b17-14+
InChIKeyHWDWDPDIVMUHGR-SAPNQHFASA-N
MW269.43 g/mol
LogP4.88
Rot. Bonds14

About dodecyl 4-iminobutanoate

dodecyl 4-iminobutanoate (PubChem CID 88729742) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is dodecyl 4-iminobutanoate.

Molecular Properties

Compound Namedodecyl 4-iminobutanoate
PubChem CID88729742
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Namedodecyl 4-iminobutanoate
SMILES[H]/N=C/CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18)13-12-14-17/h14,17H,2-13,15H2,1H3/b17-14+
InChIKeyHWDWDPDIVMUHGR-SAPNQHFASA-N
XLogP4.88
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.88
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 4-iminobutanoate?
The IUPAC name of dodecyl 4-iminobutanoate (CID 88729742) is dodecyl 4-iminobutanoate.
What is the SMILES notation for dodecyl 4-iminobutanoate?
The canonical SMILES for dodecyl 4-iminobutanoate is [H]/N=C/CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 4-iminobutanoate?
The InChIKey is HWDWDPDIVMUHGR-SAPNQHFASA-N. The full InChI is InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18)13-12-14-17/h14,17H,2-13,15H2,1H3/b17-14+.
What are the key properties of dodecyl 4-iminobutanoate?
dodecyl 4-iminobutanoate has a molecular weight of 269.43 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-iminobutanoate is sourced from PubChem (CID 88729742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).