bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate

C25H49NO4 — CID 118499992

IUPACbis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate
SMILESCCCCC(CC)COC(=O)CC(CNC(C)(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H49NO4/c1-8-12-14-20(10-3)18-29-23(27)16-22(17-26-25(5,6)7)24(28)30-19-21(11-4)15-13-9-2/h20-22,26H,8-19H2,1-7H3
InChIKeyIVLIIVYWRBDAJF-UHFFFAOYSA-N
MW427.67 g/mol
LogP5.90
Rot. Bonds17

About bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate

bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate (PubChem CID 118499992) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate
PubChem CID118499992
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Namebis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate
SMILESCCCCC(CC)COC(=O)CC(CNC(C)(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H49NO4/c1-8-12-14-20(10-3)18-29-23(27)16-22(17-26-25(5,6)7)24(28)30-19-21(11-4)15-13-9-2/h20-22,26H,8-19H2,1-7H3
InChIKeyIVLIIVYWRBDAJF-UHFFFAOYSA-N
XLogP5.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 91272918
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2-ethylhexyl 3-hexylundecanoate
CID 23148711
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
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CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
N-tert-butyl-2-(2-ethylhexoxy)butan-1-amine
CID 63492820
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
sodium 1-(2-butylhexoxy)-4-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfinate
CID 59079319
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
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CID 88536856

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate (CID 118499992) is bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate is CCCCC(CC)COC(=O)CC(CNC(C)(C)C)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate?
The InChIKey is IVLIIVYWRBDAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-8-12-14-20(10-3)18-29-23(27)16-22(17-26-25(5,6)7)24(28)30-19-21(11-4)15-13-9-2/h20-22,26H,8-19H2,1-7H3.
What are the key properties of bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate?
bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate has a molecular weight of 427.67 g/mol, XLogP of 5.90, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate is sourced from PubChem (CID 118499992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).