(Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one

C45H73FN2O3 — CID 143763518

IUPAC(Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one
SMILESC/C=C\C.C=C(CC)CCCC.CC.CC(=O)CCC(C)CNC(C)=O.CC(C)=O.CCc1cccc(F)c1C.Cc1cc2ccccc2cn1
InChIInChI=1S/C10H9N.C9H11F.C9H17NO2.C8H16.C4H8.C3H6O.C2H6/c1-8-6-9-4-2-3-5-10(9)7-11-8;1-3-8-5-4-6-9(10)7(8)2;1-7(4-5-8(2)11)6-10-9(3)12;1-4-6-7-8(3)5-2;1-3-4-2;1-3(2)4;1-2/h2-7H,1H3;4-6H,3H2,1-2H3;7H,4-6H2,1-3H3,(H,10,12);3-7H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H3/b;;;;4-3-;;
InChIKeyLGYKYFHNQFNAMG-MVCNXWFSSA-N
MW709.09 g/mol
LogP12.71
Rot. Bonds10

About (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one

(Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one (PubChem CID 143763518) has the molecular formula C45H73FN2O3 and a molecular weight of 709.09 g/mol. Its IUPAC name is (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one.

Molecular Properties

Compound Name(Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one
PubChem CID143763518
Molecular FormulaC45H73FN2O3
Molecular Weight709.09 g/mol
Exact Mass708.56
IUPAC Name(Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one
SMILESC/C=C\C.C=C(CC)CCCC.CC.CC(=O)CCC(C)CNC(C)=O.CC(C)=O.CCc1cccc(F)c1C.Cc1cc2ccccc2cn1
InChIInChI=1S/C10H9N.C9H11F.C9H17NO2.C8H16.C4H8.C3H6O.C2H6/c1-8-6-9-4-2-3-5-10(9)7-11-8;1-3-8-5-4-6-9(10)7(8)2;1-7(4-5-8(2)11)6-10-9(3)12;1-4-6-7-8(3)5-2;1-3-4-2;1-3(2)4;1-2/h2-7H,1H3;4-6H,3H2,1-2H3;7H,4-6H2,1-3H3,(H,10,12);3-7H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H3/b;;;;4-3-;;
InChIKeyLGYKYFHNQFNAMG-MVCNXWFSSA-N
XLogP12.71
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.09
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one with MolForge

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Related Compounds

butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane
CID 143764117
acetaldehyde;2-chloro-1-ethyl-3-fluorobenzene;2-(dimethylamino)hexyl acetate;3-ethyl-5-methyl-4-propyl-1,2,4-triazole;3-methylisoquinoline
CID 143763927
N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline
CID 143763638
ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide
CID 143763478
1-ethyl-3-fluoro-2-methylbenzene
CID 18711825
fluoromethane;N-[(2R)-2-methylhexyl]acetamide
CID 145149419
N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide
CID 114316854
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
N-(4-bromo-2-methylbutyl)naphthalene-2-carboxamide
CID 114316931
N-[2-(2-fluorophenyl)ethyl]-4-hydrazinyl-6-methylpyridine-3-carboxamide
CID 81240448
1-isoquinolin-3-ylbutan-2-one
CID 123390749
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one
CID 143764065

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one?
The IUPAC name of (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one (CID 143763518) is (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one.
What is the SMILES notation for (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one?
The canonical SMILES for (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one is C/C=C\C.C=C(CC)CCCC.CC.CC(=O)CCC(C)CNC(C)=O.CC(C)=O.CCc1cccc(F)c1C.Cc1cc2ccccc2cn1.
What is the InChIKey of (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one?
The InChIKey is LGYKYFHNQFNAMG-MVCNXWFSSA-N. The full InChI is InChI=1S/C10H9N.C9H11F.C9H17NO2.C8H16.C4H8.C3H6O.C2H6/c1-8-6-9-4-2-3-5-10(9)7-11-8;1-3-8-5-4-6-9(10)7(8)2;1-7(4-5-8(2)11)6-10-9(3)12;1-4-6-7-8(3)5-2;1-3-4-2;1-3(2)4;1-2/h2-7H,1H3;4-6H,3H2,1-2H3;7H,4-6H2,1-3H3,(H,10,12);3-7H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H3/b;;;;4-3-;;.
What are the key properties of (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one?
(Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one has a molecular weight of 709.09 g/mol, XLogP of 12.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one is sourced from PubChem (CID 143763518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).