N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

C16H31NO6 — CID 121274349

IUPACN-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
SMILESCCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C16H31NO6/c1-3-4-8-17-13(19)7-5-6-9-22-16-11(2)14(20)15(21)12(10-18)23-16/h11-12,14-16,18,20-21H,3-10H2,1-2H3,(H,17,19)
InChIKeyQSMZOSIUOBCFAW-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.16
Rot. Bonds10

About N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (PubChem CID 121274349) has the molecular formula C16H31NO6 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide.

Molecular Properties

Compound NameN-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
PubChem CID121274349
Molecular FormulaC16H31NO6
Molecular Weight333.43 g/mol
Exact Mass333.22
IUPAC NameN-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
SMILESCCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C16H31NO6/c1-3-4-8-17-13(19)7-5-6-9-22-16-11(2)14(20)15(21)12(10-18)23-16/h11-12,14-16,18,20-21H,3-10H2,1-2H3,(H,17,19)
InChIKeyQSMZOSIUOBCFAW-UHFFFAOYSA-N
XLogP0.16
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068
6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-propan-2-yloxyhexyl)hexanamide
CID 121310105
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione
CID 167593831
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
CID 146232107
(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
CID 158665105
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
actinium;[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(pentanoylamino)propoxy]oxan-3-yl]azanide
CID 59894670
(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
CID 157057143
2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165000939

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?
The IUPAC name of N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (CID 121274349) is N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide.
What is the SMILES notation for N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?
The canonical SMILES for N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.
What is the InChIKey of N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?
The InChIKey is QSMZOSIUOBCFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO6/c1-3-4-8-17-13(19)7-5-6-9-22-16-11(2)14(20)15(21)12(10-18)23-16/h11-12,14-16,18,20-21H,3-10H2,1-2H3,(H,17,19).
What are the key properties of N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide has a molecular weight of 333.43 g/mol, XLogP of 0.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is sourced from PubChem (CID 121274349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).