2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid

C16H20F9NO4S — CID 87844235

IUPAC2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid
SMILESC=C(CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.C=CC(=C)C
InChIInChI=1S/C11H12F9NO4S.C5H8/c1-6(7(22)23)4-3-5-21(2)26(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18;1-4-5(2)3/h1,3-5H2,2H3,(H,22,23);4H,1-2H2,3H3
InChIKeyHJPBDGDPFFMIKL-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.84
Rot. Bonds10

About 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid

2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid (PubChem CID 87844235) has the molecular formula C16H20F9NO4S and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid
PubChem CID87844235
Molecular FormulaC16H20F9NO4S
Molecular Weight493.39 g/mol
Exact Mass493.10
IUPAC Name2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid
SMILESC=C(CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.C=CC(=C)C
InChIInChI=1S/C11H12F9NO4S.C5H8/c1-6(7(22)23)4-3-5-21(2)26(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18;1-4-5(2)3/h1,3-5H2,2H3,(H,22,23);4H,1-2H2,3H3
InChIKeyHJPBDGDPFFMIKL-UHFFFAOYSA-N
XLogP4.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethenoxypropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
CID 165363524
5-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]-2-methylpent-2-enoic acid
CID 173264309
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl prop-2-enoate;2-methylprop-2-enoic acid
CID 160544595
diethyl-hydroxy-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]azanium
CID 162616316
N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide
CID 86657621
5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid
CID 87655313
1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-hydroxy-3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-N-methylbutane-1-sulfonamide
CID 131726187
potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate
CID 162396498
potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
CID 162396476
1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(2-propoxyethyl)butane-1-sulfonamide
CID 130343065
potassium 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate
CID 131726671
[1,2,2,2-tetrafluoro-1-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl] prop-2-enoate
CID 87232510

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid?
The IUPAC name of 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid (CID 87844235) is 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid.
What is the SMILES notation for 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid?
The canonical SMILES for 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid is C=C(CCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid?
The InChIKey is HJPBDGDPFFMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F9NO4S.C5H8/c1-6(7(22)23)4-3-5-21(2)26(24,25)11(19,20)9(14,15)8(12,13)10(16,17)18;1-4-5(2)3/h1,3-5H2,2H3,(H,22,23);4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid?
2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid has a molecular weight of 493.39 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;2-methylidene-5-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]pentanoic acid is sourced from PubChem (CID 87844235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).