decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate

C25H49NO4 — CID 91737921

IUPACdecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H49NO4/c1-7-10-12-13-14-15-16-17-19-29-24(27)23(21(4)5)26(6)25(28)30-20-22(9-3)18-11-8-2/h21-23H,7-20H2,1-6H3
InChIKeyQYSJHHSLJUGIEJ-UHFFFAOYSA-N
MW427.67 g/mol
LogP6.98
Rot. Bonds18

About decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate

decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91737921) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namedecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91737921
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Namedecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H49NO4/c1-7-10-12-13-14-15-16-17-19-29-24(27)23(21(4)5)26(6)25(28)30-20-22(9-3)18-11-8-2/h21-23H,7-20H2,1-6H3
InChIKeyQYSJHHSLJUGIEJ-UHFFFAOYSA-N
XLogP6.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737927
2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737930
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91734822
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
tetradecyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91730234
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
2-ethylhexyl pentadecyl carbonate
CID 91693131
4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726054

Frequently Asked Questions

What is the IUPAC name of decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91737921) is decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC.
What is the InChIKey of decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is QYSJHHSLJUGIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-7-10-12-13-14-15-16-17-19-29-24(27)23(21(4)5)26(6)25(28)30-20-22(9-3)18-11-8-2/h21-23H,7-20H2,1-6H3.
What are the key properties of decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 427.67 g/mol, XLogP of 6.98, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91737921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).