(Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid

C12H23NO3 — CID 103242722

IUPAC(Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid
SMILESCCCCOCCNC/C=C(/CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-3-5-9-16-10-8-13-7-6-11(4-2)12(14)15/h6,13H,3-5,7-10H2,1-2H3,(H,14,15)/b11-6-
InChIKeyIERPGOBMILIYHQ-WDZFZDKYSA-N
MW229.32 g/mol
LogP1.81
Rot. Bonds10

About (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid

(Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid (PubChem CID 103242722) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid
PubChem CID103242722
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid
SMILESCCCCOCCNC/C=C(/CC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-3-5-9-16-10-8-13-7-6-11(4-2)12(14)15/h6,13H,3-5,7-10H2,1-2H3,(H,14,15)/b11-6-
InChIKeyIERPGOBMILIYHQ-WDZFZDKYSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid (CID 103242722) is (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid is CCCCOCCNC/C=C(/CC)C(=O)O.
What is the InChIKey of (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid?
The InChIKey is IERPGOBMILIYHQ-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-9-16-10-8-13-7-6-11(4-2)12(14)15/h6,13H,3-5,7-10H2,1-2H3,(H,14,15)/b11-6-.
What are the key properties of (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid?
(Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-butoxyethylamino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103242722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).