2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide

C16H30N2O2S — CID 110180555

IUPAC2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide
SMILESCC(=O)NC(CCSCCC(C)CCC=C(C)C)C(N)=O
InChIInChI=1S/C16H30N2O2S/c1-12(2)6-5-7-13(3)8-10-21-11-9-15(16(17)20)18-14(4)19/h6,13,15H,5,7-11H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyZXLUNYKCBHCQSY-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.87
Rot. Bonds11

About 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide

2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide (PubChem CID 110180555) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide.

Molecular Properties

Compound Name2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide
PubChem CID110180555
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide
SMILESCC(=O)NC(CCSCCC(C)CCC=C(C)C)C(N)=O
InChIInChI=1S/C16H30N2O2S/c1-12(2)6-5-7-13(3)8-10-21-11-9-15(16(17)20)18-14(4)19/h6,13,15H,5,7-11H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyZXLUNYKCBHCQSY-UHFFFAOYSA-N
XLogP2.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 21310250
2-acetamido-4-[3-(2-hydroxyethylamino)-3-oxopropyl]sulfanylbutanamide
CID 134453801
2-acetamidopentanamide
CID 23273489
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl thiocyanate
CID 119088419
3-methoxy-2-(6-methylhept-5-en-2-ylamino)propanamide
CID 115929776
6,10-dimethylundec-9-ene-2,3-dione
CID 91218155
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
CID 89028198
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide?
The IUPAC name of 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide (CID 110180555) is 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide.
What is the SMILES notation for 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide?
The canonical SMILES for 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide is CC(=O)NC(CCSCCC(C)CCC=C(C)C)C(N)=O.
What is the InChIKey of 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide?
The InChIKey is ZXLUNYKCBHCQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-12(2)6-5-7-13(3)8-10-21-11-9-15(16(17)20)18-14(4)19/h6,13,15H,5,7-11H2,1-4H3,(H2,17,20)(H,18,19).
What are the key properties of 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide?
2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide has a molecular weight of 314.50 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(3,7-dimethyloct-6-enylsulfanyl)butanamide is sourced from PubChem (CID 110180555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).