N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide

C8H15NO5 — CID 88892230

IUPACN-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide
SMILESC=CC(=O)NCOCC(O)C(O)CO
InChIInChI=1S/C8H15NO5/c1-2-8(13)9-5-14-4-7(12)6(11)3-10/h2,6-7,10-12H,1,3-5H2,(H,9,13)
InChIKeyYTKSMEJLRDDHTE-UHFFFAOYSA-N
MW205.21 g/mol
LogP-2.02
Rot. Bonds7

About N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide

N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide (PubChem CID 88892230) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide
PubChem CID88892230
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC NameN-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide
SMILESC=CC(=O)NCOCC(O)C(O)CO
InChIInChI=1S/C8H15NO5/c1-2-8(13)9-5-14-4-7(12)6(11)3-10/h2,6-7,10-12H,1,3-5H2,(H,9,13)
InChIKeyYTKSMEJLRDDHTE-UHFFFAOYSA-N
XLogP-2.02
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide?
The IUPAC name of N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide (CID 88892230) is N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide.
What is the SMILES notation for N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide?
The canonical SMILES for N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide is C=CC(=O)NCOCC(O)C(O)CO.
What is the InChIKey of N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide?
The InChIKey is YTKSMEJLRDDHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5/c1-2-8(13)9-5-14-4-7(12)6(11)3-10/h2,6-7,10-12H,1,3-5H2,(H,9,13).
What are the key properties of N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide?
N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide has a molecular weight of 205.21 g/mol, XLogP of -2.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide is sourced from PubChem (CID 88892230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).