4-(2-ethylhexylamino)-4-oxobutanoic acid

C12H23NO3 — CID 2932551

IUPAC4-(2-ethylhexylamino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(=O)CCC(=O)O
InChIInChI=1S/C12H23NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMYPCYAJYIBCWHR-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds9

About 4-(2-ethylhexylamino)-4-oxobutanoic acid

4-(2-ethylhexylamino)-4-oxobutanoic acid (PubChem CID 2932551) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(2-ethylhexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethylhexylamino)-4-oxobutanoic acid
PubChem CID2932551
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-(2-ethylhexylamino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(=O)CCC(=O)O
InChIInChI=1S/C12H23NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMYPCYAJYIBCWHR-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethylhexylamino)-4-oxobutanoic acid (CID 2932551) is 4-(2-ethylhexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethylhexylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethylhexylamino)-4-oxobutanoic acid is CCCCC(CC)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-ethylhexylamino)-4-oxobutanoic acid?
The InChIKey is MYPCYAJYIBCWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2-ethylhexylamino)-4-oxobutanoic acid?
4-(2-ethylhexylamino)-4-oxobutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2932551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).