hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione

C119H21NO4S — CID 167621284

IUPAChexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(=O)CCN1C(=O)C=CC1=O.CSCCC(C)=O
InChIInChI=1S/C106H2.C8H9NO3.C5H10OS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(10)4-5-9-7(11)2-3-8(9)12;1-5(6)3-4-7-2/h1-2H;2-3H,4-5H2,1H3;3-4H2,1-2H3
InChIKeyMLZMVBIBJAOYKK-UHFFFAOYSA-N
MW1560.55 g/mol
LogP1.65
Rot. Bonds6

About hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione

hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione (PubChem CID 167621284) has the molecular formula C119H21NO4S and a molecular weight of 1560.55 g/mol. Its IUPAC name is hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Namehexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione
PubChem CID167621284
Molecular FormulaC119H21NO4S
Molecular Weight1560.55 g/mol
Exact Mass1559.12
IUPAC Namehexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(=O)CCN1C(=O)C=CC1=O.CSCCC(C)=O
InChIInChI=1S/C106H2.C8H9NO3.C5H10OS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(10)4-5-9-7(11)2-3-8(9)12;1-5(6)3-4-7-2/h1-2H;2-3H,4-5H2,1H3;3-4H2,1-2H3
InChIKeyMLZMVBIBJAOYKK-UHFFFAOYSA-N
XLogP1.65
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms125
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001560.55
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione with MolForge

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Related Compounds

1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne
CID 167698604
CID 159620252
CID 159620252
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
3-(2,5-dioxopyrrol-1-yl)-N-prop-2-ynylpropanamide
CID 10149082
sodium;hydride;4-methylsulfanylbutan-2-one
CID 175274491
1-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 139443419
1-(4-methyl-3-oxopentyl)pyrrole-2,5-dione
CID 23385993
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878
1-(2-oxopropyl)pyrrole-2,5-dione
CID 20692341
3-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide;prop-1-yne
CID 144673873
methane;1-(2-oxopropyl)pyrrole-2,5-dione
CID 158929127

Frequently Asked Questions

What is the IUPAC name of hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione?
The IUPAC name of hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione (CID 167621284) is hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione.
What is the SMILES notation for hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione?
The canonical SMILES for hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(=O)CCN1C(=O)C=CC1=O.CSCCC(C)=O.
What is the InChIKey of hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione?
The InChIKey is MLZMVBIBJAOYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H2.C8H9NO3.C5H10OS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(10)4-5-9-7(11)2-3-8(9)12;1-5(6)3-4-7-2/h1-2H;2-3H,4-5H2,1H3;3-4H2,1-2H3.
What are the key properties of hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione?
hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione has a molecular weight of 1560.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne;4-methylsulfanylbutan-2-one;1-(3-oxobutyl)pyrrole-2,5-dione is sourced from PubChem (CID 167621284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).