(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid

C12H21NO3 — CID 139663107

IUPAC(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC(C)N(C(=O)/C=C/C(=O)O)C(C)CC
InChIInChI=1S/C12H21NO3/c1-5-9(3)13(10(4)6-2)11(14)7-8-12(15)16/h7-10H,5-6H2,1-4H3,(H,15,16)/b8-7+
InChIKeyNRFDRFTVAHYZAT-BQYQJAHWSA-N
MW227.30 g/mol
LogP2.05
Rot. Bonds6

About (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 139663107) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID139663107
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC(C)N(C(=O)/C=C/C(=O)O)C(C)CC
InChIInChI=1S/C12H21NO3/c1-5-9(3)13(10(4)6-2)11(14)7-8-12(15)16/h7-10H,5-6H2,1-4H3,(H,15,16)/b8-7+
InChIKeyNRFDRFTVAHYZAT-BQYQJAHWSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105
(E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid
CID 55028528
4-[butan-2-yl(methyl)amino]but-2-enoic acid
CID 76941134
(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
CID 54874958
(E)-N,N-di(butan-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6272400
4-(dimethylamino)hex-2-enoic acid
CID 173288981
(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 54875345
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
(E)-but-2-enedioic acid;ethanamine
CID 173189224
4-ethylhepta-2,5-dienedioic acid
CID 54361689
but-2-enedioic acid;propane-1,2-diol
CID 71366935

Frequently Asked Questions

What is the IUPAC name of (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid (CID 139663107) is (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid is CCC(C)N(C(=O)/C=C/C(=O)O)C(C)CC.
What is the InChIKey of (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NRFDRFTVAHYZAT-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-9(3)13(10(4)6-2)11(14)7-8-12(15)16/h7-10H,5-6H2,1-4H3,(H,15,16)/b8-7+.
What are the key properties of (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 139663107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).