2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate

C12H19NO4 — CID 134692228

IUPAC2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate
SMILESC=C(/C=C(\C)C(=O)OCCO)C(=O)NC(C)C
InChIInChI=1S/C12H19NO4/c1-8(2)13-11(15)9(3)7-10(4)12(16)17-6-5-14/h7-8,14H,3,5-6H2,1-2,4H3,(H,13,15)/b10-7+
InChIKeyNKXBGJBSGCCHGR-JXMROGBWSA-N
MW241.29 g/mol
LogP0.55
Rot. Bonds6

About 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate

2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate (PubChem CID 134692228) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate.

Molecular Properties

Compound Name2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate
PubChem CID134692228
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate
SMILESC=C(/C=C(\C)C(=O)OCCO)C(=O)NC(C)C
InChIInChI=1S/C12H19NO4/c1-8(2)13-11(15)9(3)7-10(4)12(16)17-6-5-14/h7-8,14H,3,5-6H2,1-2,4H3,(H,13,15)/b10-7+
InChIKeyNKXBGJBSGCCHGR-JXMROGBWSA-N
XLogP0.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate?
The IUPAC name of 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate (CID 134692228) is 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate.
What is the SMILES notation for 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate?
The canonical SMILES for 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate is C=C(/C=C(\C)C(=O)OCCO)C(=O)NC(C)C.
What is the InChIKey of 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate?
The InChIKey is NKXBGJBSGCCHGR-JXMROGBWSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)13-11(15)9(3)7-10(4)12(16)17-6-5-14/h7-8,14H,3,5-6H2,1-2,4H3,(H,13,15)/b10-7+.
What are the key properties of 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate?
2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate has a molecular weight of 241.29 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2E)-2-methyl-4-(propan-2-ylcarbamoyl)penta-2,4-dienoate is sourced from PubChem (CID 134692228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).