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

C9H13NO2 — CID 169262816

IUPAC(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid
SMILESC/N=C(/C=C(\C)C(=O)O)C1CC1
InChIInChI=1S/C9H13NO2/c1-6(9(11)12)5-8(10-2)7-3-4-7/h5,7H,3-4H2,1-2H3,(H,11,12)/b6-5+,10-8-
InChIKeyGWKQEXFBXYYHSE-VOFQGDAYSA-N
MW167.21 g/mol
LogP1.50
Rot. Bonds3

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

(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid (PubChem CID 169262816) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid
PubChem CID169262816
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid
SMILESC/N=C(/C=C(\C)C(=O)O)C1CC1
InChIInChI=1S/C9H13NO2/c1-6(9(11)12)5-8(10-2)7-3-4-7/h5,7H,3-4H2,1-2H3,(H,11,12)/b6-5+,10-8-
InChIKeyGWKQEXFBXYYHSE-VOFQGDAYSA-N
XLogP1.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.50
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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Related Compounds

(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid;ethane
CID 169262815
4-(2-carboxyprop-1-enyl)cyclohexane-1-carboxylic acid
CID 66772843
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664
4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid
CID 91349271
(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
CID 11309745
(Z)-4-amino-4-cyclopropylbut-3-en-2-one
CID 177319783
(Z)-3-cyclopropylbut-2-enamide
CID 55218842

Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid?
The IUPAC name of (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid (CID 169262816) is (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid.
What is the SMILES notation for (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid?
The canonical SMILES for (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid is C/N=C(/C=C(\C)C(=O)O)C1CC1.
What is the InChIKey of (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid?
The InChIKey is GWKQEXFBXYYHSE-VOFQGDAYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(9(11)12)5-8(10-2)7-3-4-7/h5,7H,3-4H2,1-2H3,(H,11,12)/b6-5+,10-8-.
What are the key properties of (E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid?
(E)-4-cyclopropyl-2-methyl-4-methyliminobut-2-enoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.50, 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 is sourced from PubChem (CID 169262816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).