(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid

C16H23NO8 — CID 18730713

IUPAC(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCN(CCOC(=O)/C=C/C(=O)O)CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C16H23NO8/c1-2-3-8-17(9-11-24-15(22)6-4-13(18)19)10-12-25-16(23)7-5-14(20)21/h4-7H,2-3,8-12H2,1H3,(H,18,19)(H,20,21)/b6-4+,7-5+
InChIKeyIFEMQQYDXHVQII-YDFGWWAZSA-N
MW357.36 g/mol
LogP0.46
Rot. Bonds13

About (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid

(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid (PubChem CID 18730713) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid
PubChem CID18730713
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCN(CCOC(=O)/C=C/C(=O)O)CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C16H23NO8/c1-2-3-8-17(9-11-24-15(22)6-4-13(18)19)10-12-25-16(23)7-5-14(20)21/h4-7H,2-3,8-12H2,1H3,(H,18,19)(H,20,21)/b6-4+,7-5+
InChIKeyIFEMQQYDXHVQII-YDFGWWAZSA-N
XLogP0.46
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid (CID 18730713) is (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid is CCCCN(CCOC(=O)/C=C/C(=O)O)CCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is IFEMQQYDXHVQII-YDFGWWAZSA-N. The full InChI is InChI=1S/C16H23NO8/c1-2-3-8-17(9-11-24-15(22)6-4-13(18)19)10-12-25-16(23)7-5-14(20)21/h4-7H,2-3,8-12H2,1H3,(H,18,19)(H,20,21)/b6-4+,7-5+.
What are the key properties of (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 357.36 g/mol, XLogP of 0.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[butyl-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).