(E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid

C12H19NO4 — CID 54874965

IUPAC(E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(CCO)C1CCCCC1
InChIInChI=1S/C12H19NO4/c14-9-8-13(10-4-2-1-3-5-10)11(15)6-7-12(16)17/h6-7,10,14H,1-5,8-9H2,(H,16,17)/b7-6+
InChIKeyDQKISAPFZKRFIW-VOTSOKGWSA-N
MW241.29 g/mol
LogP0.78
Rot. Bonds5

About (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54874965) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
PubChem CID54874965
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(CCO)C1CCCCC1
InChIInChI=1S/C12H19NO4/c14-9-8-13(10-4-2-1-3-5-10)11(15)6-7-12(16)17/h6-7,10,14H,1-5,8-9H2,(H,16,17)/b7-6+
InChIKeyDQKISAPFZKRFIW-VOTSOKGWSA-N
XLogP0.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid (CID 54874965) is (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N(CCO)C1CCCCC1.
What is the InChIKey of (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is DQKISAPFZKRFIW-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H19NO4/c14-9-8-13(10-4-2-1-3-5-10)11(15)6-7-12(16)17/h6-7,10,14H,1-5,8-9H2,(H,16,17)/b7-6+.
What are the key properties of (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[cyclohexyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54874965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).