(E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one

C6H11NO2 — CID 131241359

IUPAC(E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one
SMILESCC(=O)/C=C/N(C)CO
InChIInChI=1S/C6H11NO2/c1-6(9)3-4-7(2)5-8/h3-4,8H,5H2,1-2H3/b4-3+
InChIKeyDTFLRRJLTUBORX-ONEGZZNKSA-N
MW129.16 g/mol
LogP-0.03
Rot. Bonds3

About (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one

(E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one (PubChem CID 131241359) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one
PubChem CID131241359
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one
SMILESCC(=O)/C=C/N(C)CO
InChIInChI=1S/C6H11NO2/c1-6(9)3-4-7(2)5-8/h3-4,8H,5H2,1-2H3/b4-3+
InChIKeyDTFLRRJLTUBORX-ONEGZZNKSA-N
XLogP-0.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(E)-3-oxobut-1-enyl]acetamide
CID 131236733
(E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one
CID 6440053
(E)-hex-3-ene-2,5-dione
CID 5363639
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
3-[2-hydroxyethyl(methyl)amino]prop-2-enoic acid
CID 79896673
(Z)-6-(dimethylamino)hex-3-en-5-yn-2-one
CID 14786264
2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
CID 2333354
pent-3-en-2-one
CID 12248
3-[butyl(methyl)amino]prop-2-enoic acid
CID 79889274
(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane
CID 177230632
(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one
CID 135043163
6-oxohepta-2,4-dienal
CID 54295604

Frequently Asked Questions

What is the IUPAC name of (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one?
The IUPAC name of (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one (CID 131241359) is (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one.
What is the SMILES notation for (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one?
The canonical SMILES for (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one is CC(=O)/C=C/N(C)CO.
What is the InChIKey of (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one?
The InChIKey is DTFLRRJLTUBORX-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(9)3-4-7(2)5-8/h3-4,8H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one?
(E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one has a molecular weight of 129.16 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[hydroxymethyl(methyl)amino]but-3-en-2-one is sourced from PubChem (CID 131241359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).