N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide

C13H25NO6 — CID 18649782

IUPACN-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
SMILESC=CC(=O)N(CCCC)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C13H25NO6/c1-3-5-6-14(11(18)4-2)7-9(16)12(19)13(20)10(17)8-15/h4,9-10,12-13,15-17,19-20H,2-3,5-8H2,1H3/t9-,10+,12+,13-/m0/s1
InChIKeyVCYIDUYPOYFMOV-YGNMPJRFSA-N
MW291.34 g/mol
LogP-1.76
Rot. Bonds10

About N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide

N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide (PubChem CID 18649782) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
PubChem CID18649782
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC NameN-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
SMILESC=CC(=O)N(CCCC)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C13H25NO6/c1-3-5-6-14(11(18)4-2)7-9(16)12(19)13(20)10(17)8-15/h4,9-10,12-13,15-17,19-20H,2-3,5-8H2,1H3/t9-,10+,12+,13-/m0/s1
InChIKeyVCYIDUYPOYFMOV-YGNMPJRFSA-N
XLogP-1.76
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The IUPAC name of N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide (CID 18649782) is N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide.
What is the SMILES notation for N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The canonical SMILES for N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide is C=CC(=O)N(CCCC)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The InChIKey is VCYIDUYPOYFMOV-YGNMPJRFSA-N. The full InChI is InChI=1S/C13H25NO6/c1-3-5-6-14(11(18)4-2)7-9(16)12(19)13(20)10(17)8-15/h4,9-10,12-13,15-17,19-20H,2-3,5-8H2,1H3/t9-,10+,12+,13-/m0/s1.
What are the key properties of N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide has a molecular weight of 291.34 g/mol, XLogP of -1.76, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide is sourced from PubChem (CID 18649782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).