(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid

C13H23NO6 — CID 18683855

IUPAC(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCC(O)CN(CC(C)O)CC(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H23NO6/c1-9(15)6-14(7-10(2)16)8-11(3)20-13(19)5-4-12(17)18/h4-5,9-11,15-16H,6-8H2,1-3H3,(H,17,18)/b5-4+
InChIKeyHOZZSBGJOKQGGY-SNAWJCMRSA-N
MW289.33 g/mol
LogP-0.38
Rot. Bonds9

About (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid

(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid (PubChem CID 18683855) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid
PubChem CID18683855
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCC(O)CN(CC(C)O)CC(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H23NO6/c1-9(15)6-14(7-10(2)16)8-11(3)20-13(19)5-4-12(17)18/h4-5,9-11,15-16H,6-8H2,1-3H3,(H,17,18)/b5-4+
InChIKeyHOZZSBGJOKQGGY-SNAWJCMRSA-N
XLogP-0.38
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prop-2-enoic acid--1,1',1''-nitrilotri(propan-2-ol) (1/1)
CID 44148051
2-(Dimethylamino)ethyl prop-2-enoate;prop-2-enoic acid
CID 88342765
Fumaric acid, 2-(diethylamino)ethyl ethyl ester
CID 91698966
Fumaric acid, 2-(diethylamino)ethyl propyl ester
CID 91698968
4-[2-(Dimethylamino)ethoxy]-4-oxobut-2-enoic acid
CID 116949
(2E)-3-{[2-(dimethylamino)ethyl]oxycarbonyl}prop-2-enoic acid
CID 6200217
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 11009740
(E)-4-(3-morpholin-4-ylpropoxy)-4-oxobut-2-enoic acid
CID 17768574
(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid
CID 18730713
2-(dipropylamino)ethyl (E)-but-2-enoate
CID 19354167
2-Hydroxyethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 20793299
(E)-4-[1-(diethylamino)ethoxy]-4-oxobut-2-enoic acid
CID 21421397

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid (CID 18683855) is (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid is CC(O)CN(CC(C)O)CC(C)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid?
The InChIKey is HOZZSBGJOKQGGY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H23NO6/c1-9(15)6-14(7-10(2)16)8-11(3)20-13(19)5-4-12(17)18/h4-5,9-11,15-16H,6-8H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid?
(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18683855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).