(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene

C25H39NO4 — CID 170620353

IUPAC(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene
SMILESCC(=O)/C(C#N)=C/C(C)(C)C.CCCCC(CCC)c1ccc(OC)cc1.O=CO
InChIInChI=1S/C15H24O.C9H13NO.CH2O2/c1-4-6-8-13(7-5-2)14-9-11-15(16-3)12-10-14;1-7(11)8(6-10)5-9(2,3)4;2-1-3/h9-13H,4-8H2,1-3H3;5H,1-4H3;1H,(H,2,3)/b;8-5+;
InChIKeyLKTQBEOTZFWLJP-UKXMSUEASA-N
MW417.59 g/mol
LogP6.54
Rot. Bonds8

About (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene

(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene (PubChem CID 170620353) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene.

Molecular Properties

Compound Name(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene
PubChem CID170620353
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene
SMILESCC(=O)/C(C#N)=C/C(C)(C)C.CCCCC(CCC)c1ccc(OC)cc1.O=CO
InChIInChI=1S/C15H24O.C9H13NO.CH2O2/c1-4-6-8-13(7-5-2)14-9-11-15(16-3)12-10-14;1-7(11)8(6-10)5-9(2,3)4;2-1-3/h9-13H,4-8H2,1-3H3;5H,1-4H3;1H,(H,2,3)/b;8-5+;
InChIKeyLKTQBEOTZFWLJP-UKXMSUEASA-N
XLogP6.54
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene
CID 170620665
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
2-(4-methoxyphenyl)hexanoate
CID 19815864
3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile
CID 12644570
6-(4-methoxyphenyl)hexadecan-8-one
CID 132549472
3-(4-methoxyphenyl)-4-oxooctanenitrile
CID 134964891
(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
CID 101470095
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile
CID 12644572
methyl 3-octan-4-ylbenzoate
CID 155299316
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene?
The IUPAC name of (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene (CID 170620353) is (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene.
What is the SMILES notation for (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene?
The canonical SMILES for (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene is CC(=O)/C(C#N)=C/C(C)(C)C.CCCCC(CCC)c1ccc(OC)cc1.O=CO.
What is the InChIKey of (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene?
The InChIKey is LKTQBEOTZFWLJP-UKXMSUEASA-N. The full InChI is InChI=1S/C15H24O.C9H13NO.CH2O2/c1-4-6-8-13(7-5-2)14-9-11-15(16-3)12-10-14;1-7(11)8(6-10)5-9(2,3)4;2-1-3/h9-13H,4-8H2,1-3H3;5H,1-4H3;1H,(H,2,3)/b;8-5+;.
What are the key properties of (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene?
(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene has a molecular weight of 417.59 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;formic acid;1-methoxy-4-octan-4-ylbenzene is sourced from PubChem (CID 170620353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).