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

C23H43NO4 — CID 91714351

IUPACtetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C23H43NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-28-22(25)21(20(3)4)24(5)23(26)27-7-2/h7,20-21H,2,6,8-19H2,1,3-5H3
InChIKeyTXLLBCKYNVUNKP-UHFFFAOYSA-N
MW397.60 g/mol
LogP6.47
Rot. Bonds17

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

tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91714351) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91714351
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Nametetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C23H43NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-28-22(25)21(20(3)4)24(5)23(26)27-7-2/h7,20-21H,2,6,8-19H2,1,3-5H3
InChIKeyTXLLBCKYNVUNKP-UHFFFAOYSA-N
XLogP6.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.47
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 tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91714351) is tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is C=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is TXLLBCKYNVUNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-28-22(25)21(20(3)4)24(5)23(26)27-7-2/h7,20-21H,2,6,8-19H2,1,3-5H3.
What are the key properties of tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 397.60 g/mol, XLogP of 6.47, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91714351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).