6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane

C43H67F3N4O2 — CID 157025507

IUPAC6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane
SMILESC/C=C(C(=N\CCC#N)\C(F)(F)F)/C(C)=C/C.C=C(C)/C(=C\C=C/C)Nc1ccc(C(C)=O)c(CC)c1.CCC(N)CCCC(C)=O.CCCCC
InChIInChI=1S/C18H23NO.C12H15F3N2.C8H17NO.C5H12/c1-6-8-9-18(13(3)4)19-16-10-11-17(14(5)20)15(7-2)12-16;1-4-9(3)10(5-2)11(12(13,14)15)17-8-6-7-16;1-3-8(9)6-4-5-7(2)10;1-3-5-4-2/h6,8-12,19H,3,7H2,1-2,4-5H3;4-5H,6,8H2,1-3H3;8H,3-6,9H2,1-2H3;3-5H2,1-2H3/b8-6-,18-9+;9-4+,10-5-,17-11-;;
InChIKeyHFKMOQKMUTXWFR-IZLXIUBJSA-N
MW729.03 g/mol
LogP12.39
Rot. Bonds17

About 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane

6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane (PubChem CID 157025507) has the molecular formula C43H67F3N4O2 and a molecular weight of 729.03 g/mol. Its IUPAC name is 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane.

Molecular Properties

Compound Name6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane
PubChem CID157025507
Molecular FormulaC43H67F3N4O2
Molecular Weight729.03 g/mol
Exact Mass728.52
IUPAC Name6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane
SMILESC/C=C(C(=N\CCC#N)\C(F)(F)F)/C(C)=C/C.C=C(C)/C(=C\C=C/C)Nc1ccc(C(C)=O)c(CC)c1.CCC(N)CCCC(C)=O.CCCCC
InChIInChI=1S/C18H23NO.C12H15F3N2.C8H17NO.C5H12/c1-6-8-9-18(13(3)4)19-16-10-11-17(14(5)20)15(7-2)12-16;1-4-9(3)10(5-2)11(12(13,14)15)17-8-6-7-16;1-3-8(9)6-4-5-7(2)10;1-3-5-4-2/h6,8-12,19H,3,7H2,1-2,4-5H3;4-5H,6,8H2,1-3H3;8H,3-6,9H2,1-2H3;3-5H2,1-2H3/b8-6-,18-9+;9-4+,10-5-,17-11-;;
InChIKeyHFKMOQKMUTXWFR-IZLXIUBJSA-N
XLogP12.39
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.03
LogP ≤ 512.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane?
The IUPAC name of 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane (CID 157025507) is 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane.
What is the SMILES notation for 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane?
The canonical SMILES for 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane is C/C=C(C(=N\CCC#N)\C(F)(F)F)/C(C)=C/C.C=C(C)/C(=C\C=C/C)Nc1ccc(C(C)=O)c(CC)c1.CCC(N)CCCC(C)=O.CCCCC.
What is the InChIKey of 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane?
The InChIKey is HFKMOQKMUTXWFR-IZLXIUBJSA-N. The full InChI is InChI=1S/C18H23NO.C12H15F3N2.C8H17NO.C5H12/c1-6-8-9-18(13(3)4)19-16-10-11-17(14(5)20)15(7-2)12-16;1-4-9(3)10(5-2)11(12(13,14)15)17-8-6-7-16;1-3-8(9)6-4-5-7(2)10;1-3-5-4-2/h6,8-12,19H,3,7H2,1-2,4-5H3;4-5H,6,8H2,1-3H3;8H,3-6,9H2,1-2H3;3-5H2,1-2H3/b8-6-,18-9+;9-4+,10-5-,17-11-;;.
What are the key properties of 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane?
6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane has a molecular weight of 729.03 g/mol, XLogP of 12.39, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminooctan-2-one;3-[[(E,3Z)-3-ethylidene-1,1,1-trifluoro-4-methylhex-4-en-2-ylidene]amino]propanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;pentane is sourced from PubChem (CID 157025507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).