(E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid

C14H23NO5 — CID 18730722

IUPAC(E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid
SMILESCCCCNC(=O)CCCCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H23NO5/c1-2-3-10-15-12(16)7-5-4-6-11-20-14(19)9-8-13(17)18/h8-9H,2-7,10-11H2,1H3,(H,15,16)(H,17,18)/b9-8+
InChIKeyMZCOWVUZRGKTJQ-CMDGGOBGSA-N
MW285.34 g/mol
LogP1.65
Rot. Bonds11

About (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid

(E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid (PubChem CID 18730722) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid
PubChem CID18730722
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name(E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid
SMILESCCCCNC(=O)CCCCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H23NO5/c1-2-3-10-15-12(16)7-5-4-6-11-20-14(19)9-8-13(17)18/h8-9H,2-7,10-11H2,1H3,(H,15,16)(H,17,18)/b9-8+
InChIKeyMZCOWVUZRGKTJQ-CMDGGOBGSA-N
XLogP1.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid (CID 18730722) is (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid is CCCCNC(=O)CCCCCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid?
The InChIKey is MZCOWVUZRGKTJQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H23NO5/c1-2-3-10-15-12(16)7-5-4-6-11-20-14(19)9-8-13(17)18/h8-9H,2-7,10-11H2,1H3,(H,15,16)(H,17,18)/b9-8+.
What are the key properties of (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid?
(E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-(butylamino)-6-oxohexoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).