2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile

C17H21NO3 — CID 51089926

IUPAC2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCOc1cc(C(=O)C(C#N)C(=O)CC(C)(C)C)ccc1C
InChIInChI=1S/C17H21NO3/c1-11-6-7-12(8-15(11)21-5)16(20)13(10-18)14(19)9-17(2,3)4/h6-8,13H,9H2,1-5H3
InChIKeyRHBBVYVPKUCMJN-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.33
Rot. Bonds5

About 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile

2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile (PubChem CID 51089926) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile
PubChem CID51089926
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCOc1cc(C(=O)C(C#N)C(=O)CC(C)(C)C)ccc1C
InChIInChI=1S/C17H21NO3/c1-11-6-7-12(8-15(11)21-5)16(20)13(10-18)14(19)9-17(2,3)4/h6-8,13H,9H2,1-5H3
InChIKeyRHBBVYVPKUCMJN-UHFFFAOYSA-N
XLogP3.33
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile?
The IUPAC name of 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile (CID 51089926) is 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile is COc1cc(C(=O)C(C#N)C(=O)CC(C)(C)C)ccc1C.
What is the InChIKey of 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile?
The InChIKey is RHBBVYVPKUCMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-6-7-12(8-15(11)21-5)16(20)13(10-18)14(19)9-17(2,3)4/h6-8,13H,9H2,1-5H3.
What are the key properties of 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile?
2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile has a molecular weight of 287.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 51089926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).