(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile

C19H25NO2 — CID 52532242

IUPAC(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
SMILESCC[C@@H](C)C(=O)/C(C#N)=C\c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C19H25NO2/c1-5-15(4)19(21)17(13-20)12-16-6-8-18(9-7-16)22-11-10-14(2)3/h6-9,12,14-15H,5,10-11H2,1-4H3/b17-12-/t15-/m1/s1
InChIKeyZWHRTKFDUHMLTD-UHVIJJLKSA-N
MW299.41 g/mol
LogP4.63
Rot. Bonds8

About (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile

(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile (PubChem CID 52532242) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile.

Molecular Properties

Compound Name(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
PubChem CID52532242
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
SMILESCC[C@@H](C)C(=O)/C(C#N)=C\c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C19H25NO2/c1-5-15(4)19(21)17(13-20)12-16-6-8-18(9-7-16)22-11-10-14(2)3/h6-9,12,14-15H,5,10-11H2,1-4H3/b17-12-/t15-/m1/s1
InChIKeyZWHRTKFDUHMLTD-UHVIJJLKSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 2343392
(Z)-2-cyano-3-[4-(3-methylbutoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 78786079
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
CID 52521558
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711
2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile?
The IUPAC name of (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile (CID 52532242) is (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile.
What is the SMILES notation for (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile?
The canonical SMILES for (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile is CC[C@@H](C)C(=O)/C(C#N)=C\c1ccc(OCCC(C)C)cc1.
What is the InChIKey of (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile?
The InChIKey is ZWHRTKFDUHMLTD-UHVIJJLKSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-15(4)19(21)17(13-20)12-16-6-8-18(9-7-16)22-11-10-14(2)3/h6-9,12,14-15H,5,10-11H2,1-4H3/b17-12-/t15-/m1/s1.
What are the key properties of (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile?
(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile has a molecular weight of 299.41 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile is sourced from PubChem (CID 52532242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).