dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate

C21H39NO4 — CID 91714349

IUPACdodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C21H39NO4/c1-6-8-9-10-11-12-13-14-15-16-17-26-20(23)19(18(3)4)22(5)21(24)25-7-2/h7,18-19H,2,6,8-17H2,1,3-5H3
InChIKeyWGDKZYPYFSBECB-UHFFFAOYSA-N
MW369.55 g/mol
LogP5.69
Rot. Bonds15

About dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate

dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91714349) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namedodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91714349
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Namedodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C21H39NO4/c1-6-8-9-10-11-12-13-14-15-16-17-26-20(23)19(18(3)4)22(5)21(24)25-7-2/h7,18-19H,2,6,8-17H2,1,3-5H3
InChIKeyWGDKZYPYFSBECB-UHFFFAOYSA-N
XLogP5.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91709718
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, heptyl ester
CID 91713174
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, octyl ester
CID 91713199
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91713200
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91714346
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, decyl ester
CID 91714347
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, undecyl ester
CID 91714348
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, tridecyl ester
CID 91714350
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, tetradecyl ester
CID 91714351
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, pentadecyl ester
CID 91714352
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, hexadecyl ester
CID 91714353
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, heptadecyl ester
CID 91714354

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91714349) is dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is C=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCC)C(C)C.
What is the InChIKey of dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is WGDKZYPYFSBECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-6-8-9-10-11-12-13-14-15-16-17-26-20(23)19(18(3)4)22(5)21(24)25-7-2/h7,18-19H,2,6,8-17H2,1,3-5H3.
What are the key properties of dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 369.55 g/mol, XLogP of 5.69, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91714349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).