N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide

C15H27NO2S — CID 142314206

IUPACN-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide
SMILESC=C(C)CC(C(C)=O)N(C)C(=O)CCCCCSC
InChIInChI=1S/C15H27NO2S/c1-12(2)11-14(13(3)17)16(4)15(18)9-7-6-8-10-19-5/h14H,1,6-11H2,2-5H3
InChIKeyPUWSHYIXGZUHJS-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.29
Rot. Bonds10

About N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide

N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide (PubChem CID 142314206) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide.

Molecular Properties

Compound NameN-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide
PubChem CID142314206
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC NameN-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide
SMILESC=C(C)CC(C(C)=O)N(C)C(=O)CCCCCSC
InChIInChI=1S/C15H27NO2S/c1-12(2)11-14(13(3)17)16(4)15(18)9-7-6-8-10-19-5/h14H,1,6-11H2,2-5H3
InChIKeyPUWSHYIXGZUHJS-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium
CID 153363417
tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate
CID 118461632
5-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)pentanamide
CID 107910661
1-methylsulfanyldodecane;undecan-2-one
CID 159667099
sodium 14-methylsulfanyltetradecanoate
CID 102013140
2-(dihydroxyamino)-7-methylsulfanylheptanoate
CID 46878454
2-(dihydroxyamino)-10-methylsulfanyldecanoate
CID 46878452
2-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide
CID 163902793
3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid
CID 54565022
N,N-dimethyl-4-(2-methylsulfanylethylamino)butanamide
CID 63965989

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide?
The IUPAC name of N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide (CID 142314206) is N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide.
What is the SMILES notation for N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide?
The canonical SMILES for N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide is C=C(C)CC(C(C)=O)N(C)C(=O)CCCCCSC.
What is the InChIKey of N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide?
The InChIKey is PUWSHYIXGZUHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-12(2)11-14(13(3)17)16(4)15(18)9-7-6-8-10-19-5/h14H,1,6-11H2,2-5H3.
What are the key properties of N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide?
N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide has a molecular weight of 285.45 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide is sourced from PubChem (CID 142314206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).