4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile

C19H25NO2 — CID 3618814

IUPAC4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
SMILESCC(C)CCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H25NO2/c1-14(2)10-11-22-17-8-6-15(7-9-17)12-16(13-20)18(21)19(3,4)5/h6-9,12,14H,10-11H2,1-5H3
InChIKeyHVPBVYZFUCSMLO-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.63
Rot. Bonds6

About 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile

4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile (PubChem CID 3618814) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
PubChem CID3618814
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
SMILESCC(C)CCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H25NO2/c1-14(2)10-11-22-17-8-6-15(7-9-17)12-16(13-20)18(21)19(3,4)5/h6-9,12,14H,10-11H2,1-5H3
InChIKeyHVPBVYZFUCSMLO-UHFFFAOYSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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
(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
CID 52532242
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(Z)-2-cyano-3-[4-(3-methylbutoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 78786079
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 2343392
4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 5221453
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6150631
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile?
The IUPAC name of 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile (CID 3618814) is 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile is CC(C)CCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile?
The InChIKey is HVPBVYZFUCSMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-14(2)10-11-22-17-8-6-15(7-9-17)12-16(13-20)18(21)19(3,4)5/h6-9,12,14H,10-11H2,1-5H3.
What are the key properties of 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile?
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile has a molecular weight of 299.41 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile is sourced from PubChem (CID 3618814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).