(3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea

C10H16N2O3 — CID 141295581

IUPAC(3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
SMILESC=C(C)C(=O)/C(C)=N/C(=O)NC(C)OC
InChIInChI=1S/C10H16N2O3/c1-6(2)9(13)7(3)11-10(14)12-8(4)15-5/h8H,1H2,2-5H3,(H,12,14)/b11-7+
InChIKeyYVUBHFXOFLOROL-YRNVUSSQSA-N
MW212.25 g/mol
LogP1.29
Rot. Bonds4

About (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea

(3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea (PubChem CID 141295581) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
PubChem CID141295581
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
SMILESC=C(C)C(=O)/C(C)=N/C(=O)NC(C)OC
InChIInChI=1S/C10H16N2O3/c1-6(2)9(13)7(3)11-10(14)12-8(4)15-5/h8H,1H2,2-5H3,(H,12,14)/b11-7+
InChIKeyYVUBHFXOFLOROL-YRNVUSSQSA-N
XLogP1.29
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate
CID 141034011
(3E)-1-methyl-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
CID 141038531

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea?
The IUPAC name of (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea (CID 141295581) is (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea.
What is the SMILES notation for (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea?
The canonical SMILES for (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea is C=C(C)C(=O)/C(C)=N/C(=O)NC(C)OC.
What is the InChIKey of (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea?
The InChIKey is YVUBHFXOFLOROL-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6(2)9(13)7(3)11-10(14)12-8(4)15-5/h8H,1H2,2-5H3,(H,12,14)/b11-7+.
What are the key properties of (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea?
(3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea has a molecular weight of 212.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea is sourced from PubChem (CID 141295581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).