N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide

C15H29NO7 — CID 118421966

IUPACN-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide
SMILESC=CC(=O)NCC(C)C(C)COCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C15H29NO7/c1-4-13(20)16-5-9(2)10(3)7-23-8-12(19)15(22)14(21)11(18)6-17/h4,9-12,14-15,17-19,21-22H,1,5-8H2,2-3H3,(H,16,20)
InChIKeyWDEMDIFELCBFRU-UHFFFAOYSA-N
MW335.40 g/mol
LogP-1.99
Rot. Bonds12

About N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide

N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide (PubChem CID 118421966) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide
PubChem CID118421966
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC NameN-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide
SMILESC=CC(=O)NCC(C)C(C)COCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C15H29NO7/c1-4-13(20)16-5-9(2)10(3)7-23-8-12(19)15(22)14(21)11(18)6-17/h4,9-12,14-15,17-19,21-22H,1,5-8H2,2-3H3,(H,16,20)
InChIKeyWDEMDIFELCBFRU-UHFFFAOYSA-N
XLogP-1.99
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide
CID 88892230
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid
CID 57194035
N-[2-hydroxy-3-[2-[2-hydroxy-3-(prop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 88530636
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
N-(2,2-dihydroxyethyl)prop-2-enamide
CID 22929468
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
CID 123514197
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
N-(2-aminopropyl)prop-2-enamide
CID 19993421
N-[2-methoxy-3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 129044196
formic acid;N-(2-methylpropyl)prop-2-enamide
CID 174936612
N-(2-hydroxy-4,4-dimethylpentyl)prop-2-enamide
CID 107151804

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide?
The IUPAC name of N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide (CID 118421966) is N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide.
What is the SMILES notation for N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide?
The canonical SMILES for N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide is C=CC(=O)NCC(C)C(C)COCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide?
The InChIKey is WDEMDIFELCBFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO7/c1-4-13(20)16-5-9(2)10(3)7-23-8-12(19)15(22)14(21)11(18)6-17/h4,9-12,14-15,17-19,21-22H,1,5-8H2,2-3H3,(H,16,20).
What are the key properties of N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide?
N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide has a molecular weight of 335.40 g/mol, XLogP of -1.99, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide is sourced from PubChem (CID 118421966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).