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

C20H37NO4 — CID 91714348

IUPACundecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCC)C(C)C
InChIInChI=1S/C20H37NO4/c1-6-8-9-10-11-12-13-14-15-16-25-19(22)18(17(3)4)21(5)20(23)24-7-2/h7,17-18H,2,6,8-16H2,1,3-5H3
InChIKeyYZXCLFBEGMRVOF-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.30
Rot. Bonds14

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

undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91714348) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameundecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91714348
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Nameundecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCC)C(C)C
InChIInChI=1S/C20H37NO4/c1-6-8-9-10-11-12-13-14-15-16-25-19(22)18(17(3)4)21(5)20(23)24-7-2/h7,17-18H,2,6,8-16H2,1,3-5H3
InChIKeyYZXCLFBEGMRVOF-UHFFFAOYSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91714348) is undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is C=COC(=O)N(C)C(C(=O)OCCCCCCCCCCC)C(C)C.
What is the InChIKey of undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is YZXCLFBEGMRVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4/c1-6-8-9-10-11-12-13-14-15-16-25-19(22)18(17(3)4)21(5)20(23)24-7-2/h7,17-18H,2,6,8-16H2,1,3-5H3.
What are the key properties of undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 355.52 g/mol, XLogP of 5.30, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91714348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).