(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene

C25H40FNO3 — CID 170620665

IUPAC(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene
SMILESCC(=O)/C(C#N)=C/C(C)(C)C.CCCCC(CCC)c1ccc(F)cc1.OCCO
InChIInChI=1S/C14H21F.C9H13NO.C2H6O2/c1-3-5-7-12(6-4-2)13-8-10-14(15)11-9-13;1-7(11)8(6-10)5-9(2,3)4;3-1-2-4/h8-12H,3-7H2,1-2H3;5H,1-4H3;3-4H,1-2H2/b;8-5+;
InChIKeyGZUZJUFDECHHBQ-UKXMSUEASA-N
MW421.60 g/mol
LogP5.94
Rot. Bonds8

About (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene

(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene (PubChem CID 170620665) has the molecular formula C25H40FNO3 and a molecular weight of 421.60 g/mol. Its IUPAC name is (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene.

Molecular Properties

Compound Name(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene
PubChem CID170620665
Molecular FormulaC25H40FNO3
Molecular Weight421.60 g/mol
Exact Mass421.30
IUPAC Name(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene
SMILESCC(=O)/C(C#N)=C/C(C)(C)C.CCCCC(CCC)c1ccc(F)cc1.OCCO
InChIInChI=1S/C14H21F.C9H13NO.C2H6O2/c1-3-5-7-12(6-4-2)13-8-10-14(15)11-9-13;1-7(11)8(6-10)5-9(2,3)4;3-1-2-4/h8-12H,3-7H2,1-2H3;5H,1-4H3;3-4H,1-2H2/b;8-5+;
InChIKeyGZUZJUFDECHHBQ-UKXMSUEASA-N
XLogP5.94
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene?
The IUPAC name of (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene (CID 170620665) is (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene.
What is the SMILES notation for (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene?
The canonical SMILES for (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene is CC(=O)/C(C#N)=C/C(C)(C)C.CCCCC(CCC)c1ccc(F)cc1.OCCO.
What is the InChIKey of (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene?
The InChIKey is GZUZJUFDECHHBQ-UKXMSUEASA-N. The full InChI is InChI=1S/C14H21F.C9H13NO.C2H6O2/c1-3-5-7-12(6-4-2)13-8-10-14(15)11-9-13;1-7(11)8(6-10)5-9(2,3)4;3-1-2-4/h8-12H,3-7H2,1-2H3;5H,1-4H3;3-4H,1-2H2/b;8-5+;.
What are the key properties of (E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene?
(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene has a molecular weight of 421.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 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;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene is sourced from PubChem (CID 170620665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).