butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one

C30H57NO7S — CID 167701885

IUPACbutan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one
SMILESC.C.C.C#CC(C)=O.C/C=C/C(C)=O.C=CC(C)=O.C=CS(C)(=O)=O.CC(=O)/C=C/CN(C)C.CCC(C)=O
InChIInChI=1S/C7H13NO.C5H8O.C4H8O.C4H6O.C4H4O.C3H6O2S.3CH4/c1-7(9)5-4-6-8(2)3;1-3-4-5(2)6;3*1-3-4(2)5;1-3-6(2,4)5;;;/h4-5H,6H2,1-3H3;3-4H,1-2H3;3H2,1-2H3;3H,1H2,2H3;1H,2H3;3H,1H2,2H3;3*1H4/b5-4+;4-3+;;;;;;;
InChIKeyYMYQGRPDLVQXFE-JKBBVDLDSA-N
MW575.85 g/mol
LogP5.88
Rot. Bonds7

About butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one

butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one (PubChem CID 167701885) has the molecular formula C30H57NO7S and a molecular weight of 575.85 g/mol. Its IUPAC name is butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one.

Molecular Properties

Compound Namebutan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one
PubChem CID167701885
Molecular FormulaC30H57NO7S
Molecular Weight575.85 g/mol
Exact Mass575.39
IUPAC Namebutan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one
SMILESC.C.C.C#CC(C)=O.C/C=C/C(C)=O.C=CC(C)=O.C=CS(C)(=O)=O.CC(=O)/C=C/CN(C)C.CCC(C)=O
InChIInChI=1S/C7H13NO.C5H8O.C4H8O.C4H6O.C4H4O.C3H6O2S.3CH4/c1-7(9)5-4-6-8(2)3;1-3-4-5(2)6;3*1-3-4(2)5;1-3-6(2,4)5;;;/h4-5H,6H2,1-3H3;3-4H,1-2H3;3H2,1-2H3;3H,1H2,2H3;1H,2H3;3H,1H2,2H3;3*1H4/b5-4+;4-3+;;;;;;;
InChIKeyYMYQGRPDLVQXFE-JKBBVDLDSA-N
XLogP5.88
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.85
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one with MolForge

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Related Compounds

butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium
CID 157182641
(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one
CID 157357622
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
CID 157357087
ethane;methane;(E)-pent-3-en-2-one
CID 157296022
pent-3-en-2-one
CID 12248
butan-2-one;ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]formamide
CID 142225178
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560
(E)-4-(dimethylamino)but-2-enamide;methane
CID 155781638
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625
4-(dimethylamino)-N-ethyl-N-methylbut-2-enamide
CID 123403461
(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
CID 142388492
ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
CID 177231663

Frequently Asked Questions

What is the IUPAC name of butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one?
The IUPAC name of butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one (CID 167701885) is butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one.
What is the SMILES notation for butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one?
The canonical SMILES for butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one is C.C.C.C#CC(C)=O.C/C=C/C(C)=O.C=CC(C)=O.C=CS(C)(=O)=O.CC(=O)/C=C/CN(C)C.CCC(C)=O.
What is the InChIKey of butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one?
The InChIKey is YMYQGRPDLVQXFE-JKBBVDLDSA-N. The full InChI is InChI=1S/C7H13NO.C5H8O.C4H8O.C4H6O.C4H4O.C3H6O2S.3CH4/c1-7(9)5-4-6-8(2)3;1-3-4-5(2)6;3*1-3-4(2)5;1-3-6(2,4)5;;;/h4-5H,6H2,1-3H3;3-4H,1-2H3;3H2,1-2H3;3H,1H2,2H3;1H,2H3;3H,1H2,2H3;3*1H4/b5-4+;4-3+;;;;;;;.
What are the key properties of butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one?
butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one has a molecular weight of 575.85 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one is sourced from PubChem (CID 167701885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).