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

C31H61NO4 — CID 91737927

IUPAChexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C31H61NO4/c1-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-35-30(33)29(27(4)5)32(6)31(34)36-26-28(9-3)24-11-8-2/h27-29H,7-26H2,1-6H3
InChIKeyZGGCIZJXPXGHIH-UHFFFAOYSA-N
MW511.83 g/mol
LogP9.32
Rot. Bonds24

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

hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91737927) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namehexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91737927
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Namehexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C31H61NO4/c1-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-35-30(33)29(27(4)5)32(6)31(34)36-26-28(9-3)24-11-8-2/h27-29H,7-26H2,1-6H3
InChIKeyZGGCIZJXPXGHIH-UHFFFAOYSA-N
XLogP9.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921
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
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
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 hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91737927) is hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC.
What is the InChIKey of hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is ZGGCIZJXPXGHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO4/c1-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-35-30(33)29(27(4)5)32(6)31(34)36-26-28(9-3)24-11-8-2/h27-29H,7-26H2,1-6H3.
What are the key properties of hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 511.83 g/mol, XLogP of 9.32, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91737927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).