(E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid

C13H21NO8 — CID 122664262

IUPAC(E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid
SMILESCOCCN(CCOC)C(=O)C(O)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H21NO8/c1-20-7-5-14(6-8-21-2)13(19)10(15)9-22-12(18)4-3-11(16)17/h3-4,10,15H,5-9H2,1-2H3,(H,16,17)/b4-3+
InChIKeyOSMXTOYQKSXGPO-ONEGZZNKSA-N
MW319.31 g/mol
LogP-1.35
Rot. Bonds11

About (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid

(E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid (PubChem CID 122664262) has the molecular formula C13H21NO8 and a molecular weight of 319.31 g/mol. Its IUPAC name is (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid
PubChem CID122664262
Molecular FormulaC13H21NO8
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Name(E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid
SMILESCOCCN(CCOC)C(=O)C(O)COC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H21NO8/c1-20-7-5-14(6-8-21-2)13(19)10(15)9-22-12(18)4-3-11(16)17/h3-4,10,15H,5-9H2,1-2H3,(H,16,17)/b4-3+
InChIKeyOSMXTOYQKSXGPO-ONEGZZNKSA-N
XLogP-1.35
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(2R)-3-(diethylamino)-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664244
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
(E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid
CID 142491947
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
4-(methoxymethoxy)-4-oxobut-2-enoic acid
CID 54076670
4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529781
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid (CID 122664262) is (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid is COCCN(CCOC)C(=O)C(O)COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid?
The InChIKey is OSMXTOYQKSXGPO-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H21NO8/c1-20-7-5-14(6-8-21-2)13(19)10(15)9-22-12(18)4-3-11(16)17/h3-4,10,15H,5-9H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid has a molecular weight of 319.31 g/mol, XLogP of -1.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122664262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).