4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid

C11H15NO3 — CID 59062021

IUPAC4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid
SMILESC=CCN(CC=C)C(=O)C(C)=CC(=O)O
InChIInChI=1S/C11H15NO3/c1-4-6-12(7-5-2)11(15)9(3)8-10(13)14/h4-5,8H,1-2,6-7H2,3H3,(H,13,14)
InChIKeyHAYDVLIHHFXSEL-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.22
Rot. Bonds6

About 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid

4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 59062021) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid
PubChem CID59062021
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid
SMILESC=CCN(CC=C)C(=O)C(C)=CC(=O)O
InChIInChI=1S/C11H15NO3/c1-4-6-12(7-5-2)11(15)9(3)8-10(13)14/h4-5,8H,1-2,6-7H2,3H3,(H,13,14)
InChIKeyHAYDVLIHHFXSEL-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-Diethylmaleamic acid
CID 1678749
4-(Diethylamino)-2-methylbut-2-enoic acid
CID 3019756
4-(Diethylamino)-2-methyl-2-butenoic acid
CID 6365949
(Z)-4-(dibutylamino)-4-oxobut-2-enoic acid
CID 5354431
(2Z)-3-(Dipropylcarbamoyl)prop-2-enoic acid
CID 45022777
(E)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663114
N-allyl citraconamic acid
CID 129721120
N,N-dimethylcitraconamic acid
CID 129806416
(E)-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875574
(E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 60949423
4-[Methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid
CID 77073231
4-(Dibutylamino)-4-oxobut-2-enoic acid
CID 222908

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid (CID 59062021) is 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid is C=CCN(CC=C)C(=O)C(C)=CC(=O)O.
What is the InChIKey of 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is HAYDVLIHHFXSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-6-12(7-5-2)11(15)9(3)8-10(13)14/h4-5,8H,1-2,6-7H2,3H3,(H,13,14).
What are the key properties of 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid?
4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)amino]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 59062021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).