N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide

C29H57NO2S — CID 150516260

IUPACN-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H57NO2S/c1-3-5-7-9-11-13-14-16-18-20-22-25-33-26-24-28(27-31)30-29(32)23-21-19-17-15-12-10-8-6-4-2/h24,26,28,31H,3-23,25,27H2,1-2H3,(H,30,32)/b26-24+/t28-/m1/s1
InChIKeyIAWNSDURPFLDAV-CTMUYJKSSA-N
MW483.85 g/mol
LogP8.94
Rot. Bonds26

About N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide

N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide (PubChem CID 150516260) has the molecular formula C29H57NO2S and a molecular weight of 483.85 g/mol. Its IUPAC name is N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide
PubChem CID150516260
Molecular FormulaC29H57NO2S
Molecular Weight483.85 g/mol
Exact Mass483.41
IUPAC NameN-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H57NO2S/c1-3-5-7-9-11-13-14-16-18-20-22-25-33-26-24-28(27-31)30-29(32)23-21-19-17-15-12-10-8-6-4-2/h24,26,28,31H,3-23,25,27H2,1-2H3,(H,30,32)/b26-24+/t28-/m1/s1
InChIKeyIAWNSDURPFLDAV-CTMUYJKSSA-N
XLogP8.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
N-(1-hydroxypropan-2-yl)heptanamide
CID 43418581
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
N-butan-2-ylhexacosanamide
CID 163047877
N-butan-2-ylnonanamide
CID 4188803
N-(1-oxohexan-2-yl)decanamide
CID 57129531
N-(4-hydroxy-3-methylbutan-2-yl)decanamide
CID 115770870
N-(1-hydroxy-3-methylbutan-2-yl)hexadecanamide
CID 21299171
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]heptanamide
CID 79252664
N-pentan-3-yldocosanamide
CID 123339332
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
CID 87455751

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide?
The IUPAC name of N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide (CID 150516260) is N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide.
What is the SMILES notation for N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide?
The canonical SMILES for N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide is CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide?
The InChIKey is IAWNSDURPFLDAV-CTMUYJKSSA-N. The full InChI is InChI=1S/C29H57NO2S/c1-3-5-7-9-11-13-14-16-18-20-22-25-33-26-24-28(27-31)30-29(32)23-21-19-17-15-12-10-8-6-4-2/h24,26,28,31H,3-23,25,27H2,1-2H3,(H,30,32)/b26-24+/t28-/m1/s1.
What are the key properties of N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide?
N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide has a molecular weight of 483.85 g/mol, XLogP of 8.94, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]dodecanamide is sourced from PubChem (CID 150516260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).