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

C25H47NO4 — CID 91714353

IUPAChexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C25H47NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(27)23(22(3)4)26(5)25(28)29-7-2/h7,22-23H,2,6,8-21H2,1,3-5H3
InChIKeyUFVPMSBUIQFOGC-UHFFFAOYSA-N
MW425.65 g/mol
LogP7.25
Rot. Bonds19

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

hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91714353) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namehexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91714353
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Namehexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C25H47NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(27)23(22(3)4)26(5)25(28)29-7-2/h7,22-23H,2,6,8-21H2,1,3-5H3
InChIKeyUFVPMSBUIQFOGC-UHFFFAOYSA-N
XLogP7.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 57.25
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)-, dodecyl ester
CID 91714349
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)-, heptadecyl ester
CID 91714354

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91714353) is hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is C=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is UFVPMSBUIQFOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(27)23(22(3)4)26(5)25(28)29-7-2/h7,22-23H,2,6,8-21H2,1,3-5H3.
What are the key properties of hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 425.65 g/mol, XLogP of 7.25, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91714353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).