N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide

C12H21NO3 — CID 163606988

IUPACN-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide
SMILESC=CCC(=O)NCC[C@@H](C=C)C[C@H](O)CO
InChIInChI=1S/C12H21NO3/c1-3-5-12(16)13-7-6-10(4-2)8-11(15)9-14/h3-4,10-11,14-15H,1-2,5-9H2,(H,13,16)/t10-,11+/m1/s1
InChIKeyHCQDJIWTKQLJIE-MNOVXSKESA-N
MW227.30 g/mol
LogP0.61
Rot. Bonds9

About N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide

N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide (PubChem CID 163606988) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide.

Molecular Properties

Compound NameN-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide
PubChem CID163606988
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide
SMILESC=CCC(=O)NCC[C@@H](C=C)C[C@H](O)CO
InChIInChI=1S/C12H21NO3/c1-3-5-12(16)13-7-6-10(4-2)8-11(15)9-14/h3-4,10-11,14-15H,1-2,5-9H2,(H,13,16)/t10-,11+/m1/s1
InChIKeyHCQDJIWTKQLJIE-MNOVXSKESA-N
XLogP0.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethenyl-3,4,5,6-tetrahydroxyhexyl)propanamide
CID 123413276
N-(3-ethenyl-5,6-dihydroxyhexyl)propanamide
CID 123574183
N-(3-ethenyl-2,4,5,6-tetrahydroxyhexyl)propanamide
CID 123724343
N-(4-ethyl-5,6-dihydroxyhexyl)propanamide
CID 123890135
N-[(2R,4R)-4-[(1S)-1,2-dihydroxyethyl]-2-methylhex-5-enyl]propanamide
CID 132255297
N-[(2S,4S,5S)-2-ethenyl-4-formyl-5,6-dihydroxyhexyl]propanamide
CID 132255302
N-(5,6-dihydroxy-4-methylhexyl)-2-methylprop-2-enamide
CID 140292267
N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]propanamide
CID 145541382
N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide
CID 146259147
N-[(5S)-5,6-dihydroxyhexyl]but-3-enamide
CID 146259148
N-[(5S)-5,6-dihydroxyhexyl]penta-3,4-dienamide
CID 170744979
N-[(2-hydroxycyclohexyl)methyl]but-3-enamide
CID 64911325

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide?
The IUPAC name of N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide (CID 163606988) is N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide.
What is the SMILES notation for N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide?
The canonical SMILES for N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide is C=CCC(=O)NCC[C@@H](C=C)C[C@H](O)CO.
What is the InChIKey of N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide?
The InChIKey is HCQDJIWTKQLJIE-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-12(16)13-7-6-10(4-2)8-11(15)9-14/h3-4,10-11,14-15H,1-2,5-9H2,(H,13,16)/t10-,11+/m1/s1.
What are the key properties of N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide?
N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide has a molecular weight of 227.30 g/mol, XLogP of 0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-3-ethenyl-5,6-dihydroxyhexyl]but-3-enamide is sourced from PubChem (CID 163606988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).