(Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide

C25H49NO6 — CID 122549810

IUPAC(Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C25H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)26(2)19-21(28)24(31)25(32)22(29)20-27/h10-11,21-22,24-25,27-29,31-32H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyYFKXAXGUBUXIHM-KHPPLWFESA-N
MW459.67 g/mol
LogP2.92
Rot. Bonds21

About (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide

(Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide (PubChem CID 122549810) has the molecular formula C25H49NO6 and a molecular weight of 459.67 g/mol. Its IUPAC name is (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide
PubChem CID122549810
Molecular FormulaC25H49NO6
Molecular Weight459.67 g/mol
Exact Mass459.36
IUPAC Name(Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C25H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)26(2)19-21(28)24(31)25(32)22(29)20-27/h10-11,21-22,24-25,27-29,31-32H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyYFKXAXGUBUXIHM-KHPPLWFESA-N
XLogP2.92
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 3634985
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]decanamide
CID 95566073
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexadecanamide
CID 15775348
N-methyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octanamide
CID 95566078
N-methyl-N-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
CID 98049415
N-methyl-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 95566091
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide
CID 54303731
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentadeca-2,4-dienamide
CID 142604637
(E)-N,N-bis[3-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]octadec-8-enamide
CID 101086773
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174858430

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide?
The IUPAC name of (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide (CID 122549810) is (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide.
What is the SMILES notation for (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide?
The canonical SMILES for (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide?
The InChIKey is YFKXAXGUBUXIHM-KHPPLWFESA-N. The full InChI is InChI=1S/C25H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(30)26(2)19-21(28)24(31)25(32)22(29)20-27/h10-11,21-22,24-25,27-29,31-32H,3-9,12-20H2,1-2H3/b11-10-.
What are the key properties of (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide?
(Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide has a molecular weight of 459.67 g/mol, XLogP of 2.92, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)octadec-9-enamide is sourced from PubChem (CID 122549810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).