(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane

C11H19NO2 — CID 169262815

IUPAC(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane
SMILESC/N=C(/C=C(\C)C(=O)O)C1CC1.CC
InChIInChI=1S/C9H13NO2.C2H6/c1-6(9(11)12)5-8(10-2)7-3-4-7;1-2/h5,7H,3-4H2,1-2H3,(H,11,12);1-2H3/b6-5+,10-8-;
InChIKeyGBDJYOYKHWLLSV-WKTOTJHCSA-N
MW197.28 g/mol
LogP2.52
Rot. Bonds3

About (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane

(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane (PubChem CID 169262815) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane.

Molecular Properties

Compound Name(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane
PubChem CID169262815
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane
SMILESC/N=C(/C=C(\C)C(=O)O)C1CC1.CC
InChIInChI=1S/C9H13NO2.C2H6/c1-6(9(11)12)5-8(10-2)7-3-4-7;1-2/h5,7H,3-4H2,1-2H3,(H,11,12);1-2H3/b6-5+,10-8-;
InChIKeyGBDJYOYKHWLLSV-WKTOTJHCSA-N
XLogP2.52
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane?
The IUPAC name of (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane (CID 169262815) is (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane.
What is the SMILES notation for (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane?
The canonical SMILES for (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane is C/N=C(/C=C(\C)C(=O)O)C1CC1.CC.
What is the InChIKey of (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane?
The InChIKey is GBDJYOYKHWLLSV-WKTOTJHCSA-N. The full InChI is InChI=1S/C9H13NO2.C2H6/c1-6(9(11)12)5-8(10-2)7-3-4-7;1-2/h5,7H,3-4H2,1-2H3,(H,11,12);1-2H3/b6-5+,10-8-;.
What are the key properties of (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane?
(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane has a molecular weight of 197.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane is sourced from PubChem (CID 169262815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).