2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate

C26H49NO3 — CID 6299264

IUPAC2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C26H49NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)27(5)22-23-30-25(29)26(2,3)4/h13-14H,6-12,15-23H2,1-5H3/b14-13+
InChIKeyCCJKFYMQYNDASF-BUHFOSPRSA-N
MW423.68 g/mol
LogP7.07
Rot. Bonds18

About 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate

2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate (PubChem CID 6299264) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate
PubChem CID6299264
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Name2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C26H49NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)27(5)22-23-30-25(29)26(2,3)4/h13-14H,6-12,15-23H2,1-5H3/b14-13+
InChIKeyCCJKFYMQYNDASF-BUHFOSPRSA-N
XLogP7.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate (CID 6299264) is 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate is CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate?
The InChIKey is CCJKFYMQYNDASF-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H49NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)27(5)22-23-30-25(29)26(2,3)4/h13-14H,6-12,15-23H2,1-5H3/b14-13+.
What are the key properties of 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate?
2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate has a molecular weight of 423.68 g/mol, XLogP of 7.07, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 6299264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).