(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile

C16H19NO3 — CID 98449864

IUPAC(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCOc1ccc(C(=O)[C@@H](C#N)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C16H19NO3/c1-16(2,3)9-14(18)13(10-17)15(19)11-5-7-12(20-4)8-6-11/h5-8,13H,9H2,1-4H3/t13-/m0/s1
InChIKeyJBKAWCUPTHKTSF-ZDUSSCGKSA-N
MW273.33 g/mol
LogP3.02
Rot. Bonds5

About (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile

(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile (PubChem CID 98449864) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile
PubChem CID98449864
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCOc1ccc(C(=O)[C@@H](C#N)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C16H19NO3/c1-16(2,3)9-14(18)13(10-17)15(19)11-5-7-12(20-4)8-6-11/h5-8,13H,9H2,1-4H3/t13-/m0/s1
InChIKeyJBKAWCUPTHKTSF-ZDUSSCGKSA-N
XLogP3.02
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.02
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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Related Compounds

2-(3-methoxy-4-methylbenzoyl)-5,5-dimethyl-3-oxohexanenitrile
CID 51089926
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
2-(4-methoxybenzoyl)-3,3-dimethyl-7-trimethylsilylhept-6-ynenitrile
CID 162405780
2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile
CID 12644572
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
N-(1-cyanoethyl)-4-methoxybenzamide
CID 61119459
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 11865132
N'-(3,3-dimethylbutanoyl)-4-methoxybenzohydrazide
CID 27169274
2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 102279902
2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
CID 88797611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile?
The IUPAC name of (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile (CID 98449864) is (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile?
The canonical SMILES for (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile is COc1ccc(C(=O)[C@@H](C#N)C(=O)CC(C)(C)C)cc1.
What is the InChIKey of (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile?
The InChIKey is JBKAWCUPTHKTSF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,3)9-14(18)13(10-17)15(19)11-5-7-12(20-4)8-6-11/h5-8,13H,9H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile?
(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile has a molecular weight of 273.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 98449864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).