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

C23H45NO4 — CID 91737930

IUPAC2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCC(CC)COC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C23H45NO4/c1-8-12-14-19(10-3)16-27-22(25)21(18(5)6)24(7)23(26)28-17-20(11-4)15-13-9-2/h18-21H,8-17H2,1-7H3
InChIKeyHAPMECDFNLCJQM-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.06
Rot. Bonds15

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

2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91737930) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91737930
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Name2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCC(CC)COC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C23H45NO4/c1-8-12-14-19(10-3)16-27-22(25)21(18(5)6)24(7)23(26)28-17-20(11-4)15-13-9-2/h18-21H,8-17H2,1-7H3
InChIKeyHAPMECDFNLCJQM-UHFFFAOYSA-N
XLogP6.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921
hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737927
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-(methylamino)propanoate
CID 62638367
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91737930) is 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCCC(CC)COC(=O)C(C(C)C)N(C)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is HAPMECDFNLCJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-8-12-14-19(10-3)16-27-22(25)21(18(5)6)24(7)23(26)28-17-20(11-4)15-13-9-2/h18-21H,8-17H2,1-7H3.
What are the key properties of 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate?
2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 399.62 g/mol, XLogP of 6.06, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91737930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).