S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate

C33H49F3N2O8S — CID 143078553

IUPACS-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate
SMILESC/C=C\CCCC(=O)SCC(C)NC(C)=O.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.O=COCCCCO[N+](=O)[O-]
InChIInChI=1S/C16H19F3O.C12H21NO2S.C5H9NO5/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-4-5-6-7-8-12(15)16-9-10(2)13-11(3)14;7-5-10-3-1-2-4-11-6(8)9/h3,5,8-10,12-13H,1-2,4,6-7,11H2;4-5,10H,6-9H2,1-3H3,(H,13,14);5H,1-4H2/b8-3+;5-4-;
InChIKeyGQMWYEJEBQBSCD-SQUPVQCOSA-N
MW690.82 g/mol
LogP7.89
Rot. Bonds19

About S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate

S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate (PubChem CID 143078553) has the molecular formula C33H49F3N2O8S and a molecular weight of 690.82 g/mol. Its IUPAC name is S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate.

Molecular Properties

Compound NameS-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate
PubChem CID143078553
Molecular FormulaC33H49F3N2O8S
Molecular Weight690.82 g/mol
Exact Mass690.32
IUPAC NameS-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate
SMILESC/C=C\CCCC(=O)SCC(C)NC(C)=O.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.O=COCCCCO[N+](=O)[O-]
InChIInChI=1S/C16H19F3O.C12H21NO2S.C5H9NO5/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-4-5-6-7-8-12(15)16-9-10(2)13-11(3)14;7-5-10-3-1-2-4-11-6(8)9/h3,5,8-10,12-13H,1-2,4,6-7,11H2;4-5,10H,6-9H2,1-3H3,(H,13,14);5H,1-4H2/b8-3+;5-4-;
InChIKeyGQMWYEJEBQBSCD-SQUPVQCOSA-N
XLogP7.89
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381156
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381080
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol
CID 143381377
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate
CID 143078506
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene
CID 143381193
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate
CID 143381048
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381327
1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381133
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
CID 143381269
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene
CID 143380963
[3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol
CID 143078461
(E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate
CID 143078704

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate?
The IUPAC name of S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate (CID 143078553) is S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate.
What is the SMILES notation for S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate?
The canonical SMILES for S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate is C/C=C\CCCC(=O)SCC(C)NC(C)=O.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.O=COCCCCO[N+](=O)[O-].
What is the InChIKey of S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate?
The InChIKey is GQMWYEJEBQBSCD-SQUPVQCOSA-N. The full InChI is InChI=1S/C16H19F3O.C12H21NO2S.C5H9NO5/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-4-5-6-7-8-12(15)16-9-10(2)13-11(3)14;7-5-10-3-1-2-4-11-6(8)9/h3,5,8-10,12-13H,1-2,4,6-7,11H2;4-5,10H,6-9H2,1-3H3,(H,13,14);5H,1-4H2/b8-3+;5-4-;.
What are the key properties of S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate?
S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate has a molecular weight of 690.82 g/mol, XLogP of 7.89, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate is sourced from PubChem (CID 143078553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).