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

C17H33NO6 — CID 18649780

IUPACN-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
SMILESC=CC(=O)N(CCCCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H33NO6/c1-3-5-6-7-8-9-10-18(15(22)4-2)11-13(20)16(23)17(24)14(21)12-19/h4,13-14,16-17,19-21,23-24H,2-3,5-12H2,1H3/t13-,14+,16+,17+/m0/s1
InChIKeyOMXZLUSCWZGFRO-XOSAIJSUSA-N
MW347.45 g/mol
LogP-0.20
Rot. Bonds14

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

N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide (PubChem CID 18649780) has the molecular formula C17H33NO6 and a molecular weight of 347.45 g/mol. Its IUPAC name is N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide.

Molecular Properties

Compound NameN-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
PubChem CID18649780
Molecular FormulaC17H33NO6
Molecular Weight347.45 g/mol
Exact Mass347.23
IUPAC NameN-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
SMILESC=CC(=O)N(CCCCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H33NO6/c1-3-5-6-7-8-9-10-18(15(22)4-2)11-13(20)16(23)17(24)14(21)12-19/h4,13-14,16-17,19-21,23-24H,2-3,5-12H2,1H3/t13-,14+,16+,17+/m0/s1
InChIKeyOMXZLUSCWZGFRO-XOSAIJSUSA-N
XLogP-0.20
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide with MolForge

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Related Compounds

sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 102527026
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
(2R,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexadecanamide
CID 22859448
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-methyl-N-octadecylhexanamide
CID 15143245
[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate
CID 118130603
N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide
CID 54303731
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate
CID 118130604

Frequently Asked Questions

What is the IUPAC name of N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The IUPAC name of N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide (CID 18649780) is N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide.
What is the SMILES notation for N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The canonical SMILES for N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide is C=CC(=O)N(CCCCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The InChIKey is OMXZLUSCWZGFRO-XOSAIJSUSA-N. The full InChI is InChI=1S/C17H33NO6/c1-3-5-6-7-8-9-10-18(15(22)4-2)11-13(20)16(23)17(24)14(21)12-19/h4,13-14,16-17,19-21,23-24H,2-3,5-12H2,1H3/t13-,14+,16+,17+/m0/s1.
What are the key properties of N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide has a molecular weight of 347.45 g/mol, XLogP of -0.20, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide is sourced from PubChem (CID 18649780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).