methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate

C26H47NO5 — CID 71726609

IUPACmethyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C26H47NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)27(22-20-25(29)31-2)23-21-26(30)32-3/h11-12H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyZSQMUWCPCUBZFF-QXMHVHEDSA-N
MW453.66 g/mol
LogP5.98
Rot. Bonds21

About methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate

methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate (PubChem CID 71726609) has the molecular formula C26H47NO5 and a molecular weight of 453.66 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate
PubChem CID71726609
Molecular FormulaC26H47NO5
Molecular Weight453.66 g/mol
Exact Mass453.35
IUPAC Namemethyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C26H47NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)27(22-20-25(29)31-2)23-21-26(30)32-3/h11-12H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyZSQMUWCPCUBZFF-QXMHVHEDSA-N
XLogP5.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate?
The IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate (CID 71726609) is methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate?
The InChIKey is ZSQMUWCPCUBZFF-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H47NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)27(22-20-25(29)31-2)23-21-26(30)32-3/h11-12H,4-10,13-23H2,1-3H3/b12-11-.
What are the key properties of methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate?
methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate has a molecular weight of 453.66 g/mol, XLogP of 5.98, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-3-oxopropyl)-[(Z)-octadec-9-enoyl]amino]propanoate is sourced from PubChem (CID 71726609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).