2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate

C24H38N2O11 — CID 158242817

IUPAC2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate
SMILESCC(=O)/C=C/C1=NCCO1.CCOC(=O)/C=C/C(=O)CCCO.CCOC(=O)/C=C/C(=O)O.NCCO
InChIInChI=1S/C9H14O4.C7H9NO2.C6H8O4.C2H7NO/c1-2-13-9(12)6-5-8(11)4-3-7-10;1-6(9)2-3-7-8-4-5-10-7;1-2-10-6(9)4-3-5(7)8;3-1-2-4/h5-6,10H,2-4,7H2,1H3;2-3H,4-5H2,1H3;3-4H,2H2,1H3,(H,7,8);4H,1-3H2/b6-5+;3-2+;4-3+;
InChIKeyGFTFQOMNOHEOEE-QAJTXMKCSA-N
MW530.57 g/mol
LogP0.14
Rot. Bonds12

About 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate

2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate (PubChem CID 158242817) has the molecular formula C24H38N2O11 and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate.

Molecular Properties

Compound Name2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate
PubChem CID158242817
Molecular FormulaC24H38N2O11
Molecular Weight530.57 g/mol
Exact Mass530.25
IUPAC Name2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate
SMILESCC(=O)/C=C/C1=NCCO1.CCOC(=O)/C=C/C(=O)CCCO.CCOC(=O)/C=C/C(=O)O.NCCO
InChIInChI=1S/C9H14O4.C7H9NO2.C6H8O4.C2H7NO/c1-2-13-9(12)6-5-8(11)4-3-7-10;1-6(9)2-3-7-8-4-5-10-7;1-2-10-6(9)4-3-5(7)8;3-1-2-4/h5-6,10H,2-4,7H2,1H3;2-3H,4-5H2,1H3;3-4H,2H2,1H3,(H,7,8);4H,1-3H2/b6-5+;3-2+;4-3+;
InChIKeyGFTFQOMNOHEOEE-QAJTXMKCSA-N
XLogP0.14
TPSA212.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(Z)-7-hydroxy-4-oxohept-2-enoic acid
CID 158566518
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 88688200
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 5358901
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
ethyl 4-oxohept-2-enoate
CID 71425644

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate?
The IUPAC name of 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate (CID 158242817) is 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate.
What is the SMILES notation for 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate?
The canonical SMILES for 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate is CC(=O)/C=C/C1=NCCO1.CCOC(=O)/C=C/C(=O)CCCO.CCOC(=O)/C=C/C(=O)O.NCCO.
What is the InChIKey of 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate?
The InChIKey is GFTFQOMNOHEOEE-QAJTXMKCSA-N. The full InChI is InChI=1S/C9H14O4.C7H9NO2.C6H8O4.C2H7NO/c1-2-13-9(12)6-5-8(11)4-3-7-10;1-6(9)2-3-7-8-4-5-10-7;1-2-10-6(9)4-3-5(7)8;3-1-2-4/h5-6,10H,2-4,7H2,1H3;2-3H,4-5H2,1H3;3-4H,2H2,1H3,(H,7,8);4H,1-3H2/b6-5+;3-2+;4-3+;.
What are the key properties of 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate?
2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate has a molecular weight of 530.57 g/mol, XLogP of 0.14, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(E)-4-(4,5-dihydro-1,3-oxazol-2-yl)but-3-en-2-one;(E)-4-ethoxy-4-oxobut-2-enoic acid;ethyl (E)-7-hydroxy-4-oxohept-2-enoate is sourced from PubChem (CID 158242817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).