ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate

C21H39NO6S — CID 88805335

IUPACethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate
SMILESC=CCCCC(CCCCS(=O)(=O)NCCCCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C21H39NO6S/c1-4-6-9-14-20(28-19(3)23)15-11-13-18-29(25,26)22-17-12-8-7-10-16-21(24)27-5-2/h4,20,22H,1,5-18H2,2-3H3
InChIKeyAGLJPTUYCYBEJU-UHFFFAOYSA-N
MW433.61 g/mol
LogP3.88
Rot. Bonds19

About ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate

ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate (PubChem CID 88805335) has the molecular formula C21H39NO6S and a molecular weight of 433.61 g/mol. Its IUPAC name is ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate.

Molecular Properties

Compound Nameethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate
PubChem CID88805335
Molecular FormulaC21H39NO6S
Molecular Weight433.61 g/mol
Exact Mass433.25
IUPAC Nameethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate
SMILESC=CCCCC(CCCCS(=O)(=O)NCCCCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C21H39NO6S/c1-4-6-9-14-20(28-19(3)23)15-11-13-18-29(25,26)22-17-12-8-7-10-16-21(24)27-5-2/h4,20,22H,1,5-18H2,2-3H3
InChIKeyAGLJPTUYCYBEJU-UHFFFAOYSA-N
XLogP3.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

nonacosa-1,28-dien-15-yl acetate
CID 101064980
methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
CID 61459374
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
ethyl hept-6-enoate
CID 560341
ethyl (6S)-6-acetyloxy-8-propoxyoctanoate
CID 141169874
ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate
CID 21401702
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
ethyl 6-(2-but-3-enoxyethylamino)hexanoate
CID 106401753

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate?
The IUPAC name of ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate (CID 88805335) is ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate.
What is the SMILES notation for ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate?
The canonical SMILES for ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate is C=CCCCC(CCCCS(=O)(=O)NCCCCCCC(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate?
The InChIKey is AGLJPTUYCYBEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6S/c1-4-6-9-14-20(28-19(3)23)15-11-13-18-29(25,26)22-17-12-8-7-10-16-21(24)27-5-2/h4,20,22H,1,5-18H2,2-3H3.
What are the key properties of ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate?
ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate has a molecular weight of 433.61 g/mol, XLogP of 3.88, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate is sourced from PubChem (CID 88805335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).